GENERAL INFO

Title: B3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67401
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: -1331.64124851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1718 -1.0715 2.3700 3.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3621 -136.9957 -152.5248 0.5167 0.6091 1.4099

JOB |

Energies

Energy Value Units
SCF Done: -1331.64124851 Eh
Zero-point correction 0.428348 Eh
Thermal correction to Energy 0.454723 Eh
Thermal correction to Enthalpy 0.455667 Eh
Thermal correction to Gibbs Free Energy 0.370203 Eh
Sum of electronic and zero-point Energies -1331.212900 Eh
Sum of electronic and thermal Energies -1331.186526 Eh
Sum of electronic and thermal Enthalpies -1331.185582 Eh
Sum of electronic and thermal Free Energies -1331.271046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1718 -1.0715 2.3700 3.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3622 -136.9957 -152.5248 0.5167 0.6091 1.4099

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