GENERAL INFO
Title:
TS_E-G
Browse item:
https://iochem-bd.urv.es:443/browse/handle/100/1154
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
PuiggalĂ I Jou, Jordi
Formula:
H4O41W10Zr2
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [â„«]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-6 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UFF
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3861.32460844
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-199.6409
-359.6736
4.8771
411.3944
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-2330.4124
-5194.9081
-963.0821
-2425.2438
300.5716
-31.9532
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3861.32460844
Eh
Zero-point correction
0.185633
Eh
Thermal correction to Energy
0.246586
Eh
Thermal correction to Enthalpy
0.247530
Eh
Thermal correction to Gibbs Free Energy
0.093894
Eh
Sum of electronic and zero-point Energies
-3861.138976
Eh
Sum of electronic and thermal Energies
-3861.078022
Eh
Sum of electronic and thermal Enthalpies
-3861.077078
Eh
Sum of electronic and thermal Free Energies
-3861.230715
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-518.4344
7.8534
12.8389
20.0327
39.0960
43.5026
47.8383
61.1005
107.8007
112.1419
114.2899
114.4710
118.6513
120.2470
121.9185
124.8531
128.0224
128.8793
129.8368
131.7750
135.3336
140.2800
155.3185
156.1703
157.3278
158.5886
164.4775
167.0854
170.9763
172.4986
175.6844
177.2373
181.5014
182.0229
185.0399
186.5451
188.2807
189.6748
202.9220
205.0297
206.0225
207.5643
210.7163
211.4005
212.0759
215.8045
216.6742
217.9419
220.2022
220.7391
223.1808
224.5593
227.1498
227.9919
229.1628
230.5051
232.9737
234.5306
235.6266
241.8430
250.6977
260.0326
267.8280
270.5917
281.9548
288.6020
306.2972
322.9492
333.9611
338.4281
340.4057
343.9258
346.2606
350.3997
358.8228
362.8867
394.5658
397.2807
403.3893
403.5840
409.8118
412.3332
414.5279
415.8169
418.0148
424.6790
434.0006
435.9119
439.8968
444.0197
445.5603
449.0876
459.7524
462.2627
463.8495
465.6875
468.1201
472.8294
474.2935
481.5724
481.6745
483.7139
487.8689
488.7558
491.6317
498.1632
500.6449
510.1430
511.8123
517.9675
519.2905
535.7989
538.0211
539.6449
541.4577
549.7356
551.2396
554.5731
554.6321
559.2533
560.3063
571.2073
577.9673
578.5448
579.2823
584.3353
586.8617
589.2073
619.2211
622.6814
638.3774
644.9335
649.4909
669.5395
720.6156
741.3411
766.2307
790.0547
795.2733
798.1415
805.7777
810.6291
817.2301
822.4587
832.6705
838.4518
888.4029
913.4708
960.7371
963.5226
964.0985
964.4708
972.8308
974.5043
976.0940
977.8625
987.8951
996.9741
1208.0214
1248.4073
1315.8661
1507.7295
3528.6291
3775.6471
3832.5556
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-199.6409
-359.6736
4.8771
411.3944
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-2330.4122
-5194.9083
-963.0821
-2425.2440
300.5715
-31.9535
Report data
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