GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Bimetallic/TS_CC TS_CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8166
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 61 H 72 Al 2 N 2 O 12
Calculation type: Geometry optimization TS
Method(s): wb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -3865.22685070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7269 -10.8880 23.6059 26.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.4877 -606.8286 -113.3489 3.5417 35.6942 90.0104

JOB |

Energies

Energy Value Units
SCF Done: -3865.22685070 Eh
Zero-point correction 1.239928 Eh
Thermal correction to Energy 1.314529 Eh
Thermal correction to Enthalpy 1.315474 Eh
Thermal correction to Gibbs Free Energy 1.130735 Eh
Sum of electronic and zero-point Energies -3863.986922 Eh
Sum of electronic and thermal Energies -3863.912321 Eh
Sum of electronic and thermal Enthalpies -3863.911377 Eh
Sum of electronic and thermal Free Energies -3864.096116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7269 -10.8880 23.6059 26.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.4878 -606.8287 -113.3489 3.5417 35.6942 90.0102

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