GENERAL INFO

Title: TS_Oa-transfer-CyOct
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/799
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: C8H15O20W5Zr
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -3 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: -2205.71625126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2652 9.9230 0.6997 10.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.2743 -352.9044 -387.9628 5.2215 -5.8949 -11.6697

JOB |

Energies

Energy Value Units
SCF Done: -2205.71625126 Eh
Zero-point correction 0.285655 Eh
Thermal correction to Energy 0.322770 Eh
Thermal correction to Enthalpy 0.323715 Eh
Thermal correction to Gibbs Free Energy 0.219264 Eh
Sum of electronic and zero-point Energies -2205.430596 Eh
Sum of electronic and thermal Energies -2205.393481 Eh
Sum of electronic and thermal Enthalpies -2205.392537 Eh
Sum of electronic and thermal Free Energies -2205.496987 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2652 9.9230 0.6997 10.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.2745 -352.9047 -387.9630 5.2215 -5.8949 -11.6700

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