GENERAL INFO

Title: TSbB6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67160
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H35AuO2P
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1563.09953679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1634 3.1019 -2.9375 11.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6510 -163.7925 -173.2592 5.3474 -16.3516 7.7989

JOB |

Energies

Energy Value Units
SCF Done: -1563.09950845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4362 3.0398 -3.0271 12.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8503 -164.0877 -173.3148 5.1275 -16.6345 7.8113

JOB |

Energies

Energy Value Units
SCF Done: -1563.09950845 Eh
Zero-point correction 0.532104 Eh
Thermal correction to Energy 0.566580 Eh
Thermal correction to Enthalpy 0.567524 Eh
Thermal correction to Gibbs Free Energy 0.461032 Eh
Sum of electronic and zero-point Energies -1562.567404 Eh
Sum of electronic and thermal Energies -1562.532929 Eh
Sum of electronic and thermal Enthalpies -1562.531984 Eh
Sum of electronic and thermal Free Energies -1562.638476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4362 3.0398 -3.0272 12.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8502 -164.0876 -173.3148 5.1275 -16.6345 7.8113

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