GENERAL INFO

Title: B1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88249
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C7H14AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -957.439179294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8403 0.7845 -0.9286 7.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4318 -85.7956 -43.4626 -2.7619 -23.1151 0.3276

JOB |

Energies

Energy Value Units
SCF Done: -957.439179294 Eh
Zero-point correction 0.209066 Eh
Thermal correction to Energy 0.224912 Eh
Thermal correction to Enthalpy 0.225856 Eh
Thermal correction to Gibbs Free Energy 0.164120 Eh
Sum of electronic and zero-point Energies -957.230113 Eh
Sum of electronic and thermal Energies -957.214267 Eh
Sum of electronic and thermal Enthalpies -957.213323 Eh
Sum of electronic and thermal Free Energies -957.275060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8403 0.7845 -0.9286 7.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4318 -85.7956 -43.4626 -2.7619 -23.1151 0.3276

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