GENERAL INFO

Title: C4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67375
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30ClAuO2P
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: -1791.67122720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5849 12.6099 1.3612 12.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8605 11.7898 -154.5859 -27.3279 4.3260 -3.0205

JOB |

Energies

Energy Value Units
SCF Done: -1791.67122720 Eh
Zero-point correction 0.450031 Eh
Thermal correction to Energy 0.479464 Eh
Thermal correction to Enthalpy 0.480408 Eh
Thermal correction to Gibbs Free Energy 0.387673 Eh
Sum of electronic and zero-point Energies -1791.221196 Eh
Sum of electronic and thermal Energies -1791.191763 Eh
Sum of electronic and thermal Enthalpies -1791.190819 Eh
Sum of electronic and thermal Free Energies -1791.283554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5849 12.6099 1.3612 12.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8605 11.7898 -154.5859 -27.3279 4.3260 -3.0206

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