GENERAL INFO

Title: B4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67400
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H35AuO2P
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: -1563.13037821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9343 3.6036 -1.6282 17.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.8476 -170.5664 -173.9913 -7.3389 -7.9905 7.6356

JOB |

Energies

Energy Value Units
SCF Done: -1563.13037821 Eh
Zero-point correction 0.540146 Eh
Thermal correction to Energy 0.573248 Eh
Thermal correction to Enthalpy 0.574193 Eh
Thermal correction to Gibbs Free Energy 0.473415 Eh
Sum of electronic and zero-point Energies -1562.590232 Eh
Sum of electronic and thermal Energies -1562.557130 Eh
Sum of electronic and thermal Enthalpies -1562.556186 Eh
Sum of electronic and thermal Free Energies -1562.656963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9343 3.6036 -1.6282 17.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.8476 -170.5664 -173.9913 -7.3389 -7.9905 7.6356

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