GENERAL INFO

Title: 32-Int3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H31AuO2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -1560.79641003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7434 5.4615 -0.4400 6.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7531 -106.9785 -180.0892 17.9327 -10.0622 -4.0905

JOB |

Energies

Energy Value Units
SCF Done: -1560.79641003 Eh
Zero-point correction 0.478682 Eh
Thermal correction to Energy 0.511269 Eh
Thermal correction to Enthalpy 0.512214 Eh
Thermal correction to Gibbs Free Energy 0.412081 Eh
Sum of electronic and zero-point Energies -1560.317728 Eh
Sum of electronic and thermal Energies -1560.285141 Eh
Sum of electronic and thermal Enthalpies -1560.284196 Eh
Sum of electronic and thermal Free Energies -1560.384329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7434 5.4616 -0.4400 6.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7532 -106.9786 -180.0892 17.9328 -10.0622 -4.0905

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