GENERAL INFO

Title: C4c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67374
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C19H34ClAuO3P
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: -1907.41313346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2595 14.0037 0.3353 14.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0377 21.9941 -167.3932 -22.5566 -0.0282 -8.5511

JOB |

Energies

Energy Value Units
SCF Done: -1907.41313346 Eh
Zero-point correction 0.503135 Eh
Thermal correction to Energy 0.536561 Eh
Thermal correction to Enthalpy 0.537505 Eh
Thermal correction to Gibbs Free Energy 0.435059 Eh
Sum of electronic and zero-point Energies -1906.909999 Eh
Sum of electronic and thermal Energies -1906.876573 Eh
Sum of electronic and thermal Enthalpies -1906.875628 Eh
Sum of electronic and thermal Free Energies -1906.978075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2595 14.0037 0.3353 14.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0377 21.9941 -167.3932 -22.5566 -0.0282 -8.5511

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