GENERAL INFO

Title: B1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67404
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H27AuP
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: -1331.64504477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6505 0.0630 -7.2561 7.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8009 -154.8145 -108.5664 -1.7853 3.2838 -1.7107

JOB |

Energies

Energy Value Units
SCF Done: -1331.64504477 Eh
Zero-point correction 0.427640 Eh
Thermal correction to Energy 0.455146 Eh
Thermal correction to Enthalpy 0.456091 Eh
Thermal correction to Gibbs Free Energy 0.366790 Eh
Sum of electronic and zero-point Energies -1331.217404 Eh
Sum of electronic and thermal Energies -1331.189898 Eh
Sum of electronic and thermal Enthalpies -1331.188954 Eh
Sum of electronic and thermal Free Energies -1331.278255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6504 0.0631 -7.2561 7.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8009 -154.8146 -108.5664 -1.7853 3.2838 -1.7107

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