GENERAL INFO

Title: Int2_SM14
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88134
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H25AuO2P
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: -1175.99658284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8274 -1.3974 6.5886 6.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4801 -118.6146 -31.2569 -3.6856 21.8210 0.2474

JOB |

Energies

Energy Value Units
SCF Done: -1175.99658284 Eh
Zero-point correction 0.365773 Eh
Thermal correction to Energy 0.390456 Eh
Thermal correction to Enthalpy 0.391400 Eh
Thermal correction to Gibbs Free Energy 0.307674 Eh
Sum of electronic and zero-point Energies -1175.630810 Eh
Sum of electronic and thermal Energies -1175.606127 Eh
Sum of electronic and thermal Enthalpies -1175.605183 Eh
Sum of electronic and thermal Free Energies -1175.688909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8274 -1.3974 6.5886 6.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4801 -118.6146 -31.2569 -3.6856 21.8210 0.2474

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