GENERAL INFO

Title: B2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67402
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: -1331.65775230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0529 1.0741 0.2831 1.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6549 -135.3144 -154.3004 0.7824 3.6830 0.8686

JOB |

Energies

Energy Value Units
SCF Done: -1331.65775230 Eh
Zero-point correction 0.429891 Eh
Thermal correction to Energy 0.455683 Eh
Thermal correction to Enthalpy 0.456627 Eh
Thermal correction to Gibbs Free Energy 0.373195 Eh
Sum of electronic and zero-point Energies -1331.227861 Eh
Sum of electronic and thermal Energies -1331.202069 Eh
Sum of electronic and thermal Enthalpies -1331.201125 Eh
Sum of electronic and thermal Free Energies -1331.284557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0529 1.0741 0.2832 1.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6549 -135.3144 -154.3004 0.7824 3.6829 0.8686

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