GENERAL INFO

Title: 32-Int2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27662
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: -1560.81621241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5099 4.9229 30.8030 31.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3867 -95.4593 25.2248 -34.9497 -54.8326 33.6259

JOB |

Energies

Energy Value Units
SCF Done: -1560.81621241 Eh
Zero-point correction 0.480432 Eh
Thermal correction to Energy 0.512423 Eh
Thermal correction to Enthalpy 0.513368 Eh
Thermal correction to Gibbs Free Energy 0.415531 Eh
Sum of electronic and zero-point Energies -1560.335780 Eh
Sum of electronic and thermal Energies -1560.303789 Eh
Sum of electronic and thermal Enthalpies -1560.302845 Eh
Sum of electronic and thermal Free Energies -1560.400681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5099 4.9229 30.8029 31.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3866 -95.4593 25.2247 -34.9498 -54.8328 33.6259

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