GENERAL INFO

Title: TS_O-transfer-CyH_dimer_Zr(OO)Zr
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/788
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: C6H10O38W10Zr2
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: -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: -3867.99627137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-183.6050 -361.8452 5.3341 405.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-2130.3846 -5265.7722 -1013.4316 -2220.8111 325.6237 -8.3864

JOB |

Energies

Energy Value Units
SCF Done: -3867.99627137 Eh
Zero-point correction 0.282324 Eh
Thermal correction to Energy 0.345219 Eh
Thermal correction to Enthalpy 0.346163 Eh
Thermal correction to Gibbs Free Energy 0.187862 Eh
Sum of electronic and zero-point Energies -3867.713947 Eh
Sum of electronic and thermal Energies -3867.651052 Eh
Sum of electronic and thermal Enthalpies -3867.650108 Eh
Sum of electronic and thermal Free Energies -3867.808410 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-183.6050 -361.8452 5.3340 405.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-2130.3857 -5265.7740 -1013.4319 -2220.8119 325.6236 -8.3870

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