GENERAL INFO

Title: C14
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67390
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30ClAuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1791.65686497 Eh
Zero-point correction 0.446508 Eh
Thermal correction to Energy 0.477156 Eh
Thermal correction to Enthalpy 0.478100 Eh
Thermal correction to Gibbs Free Energy 0.382439 Eh
Sum of electronic and zero-point Energies -1791.210357 Eh
Sum of electronic and thermal Energies -1791.179709 Eh
Sum of electronic and thermal Enthalpies -1791.178765 Eh
Sum of electronic and thermal Free Energies -1791.274426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2869 -10.4777 -2.6217 13.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2669 -105.0644 -132.1432 -1.4673 -22.6745 -1.7327

JOB |

Energies

Energy Value Units
SCF Done: -1791.65686497 Eh
Zero-point correction 0.446508 Eh
Thermal correction to Energy 0.477156 Eh
Thermal correction to Enthalpy 0.478100 Eh
Thermal correction to Gibbs Free Energy 0.382439 Eh
Sum of electronic and zero-point Energies -1791.210357 Eh
Sum of electronic and thermal Energies -1791.179709 Eh
Sum of electronic and thermal Enthalpies -1791.178765 Eh
Sum of electronic and thermal Free Energies -1791.274426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2869 -10.4777 -2.6217 13.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2669 -105.0644 -132.1432 -1.4674 -22.6745 -1.7327

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