GENERAL INFO

Title: B2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67403
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: -1331.63523048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7999 4.5839 0.5685 8.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6582 -133.7010 -158.0522 12.9189 -0.9235 1.5613

JOB |

Energies

Energy Value Units
SCF Done: -1331.63523048 Eh
Zero-point correction 0.427812 Eh
Thermal correction to Energy 0.454316 Eh
Thermal correction to Enthalpy 0.455260 Eh
Thermal correction to Gibbs Free Energy 0.368945 Eh
Sum of electronic and zero-point Energies -1331.207419 Eh
Sum of electronic and thermal Energies -1331.180915 Eh
Sum of electronic and thermal Enthalpies -1331.179970 Eh
Sum of electronic and thermal Free Energies -1331.266285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7999 4.5839 0.5685 8.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6582 -133.7009 -158.0522 12.9188 -0.9235 1.5614

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