GENERAL INFO

Title: A-Int3c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C49H64AuNO2P
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: -2588.12673663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6580 35.0138 29.6030 45.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.5665 -24.7583 -122.1988 -7.7811 -14.5935 205.7228

JOB |

Energies

Energy Value Units
SCF Done: -2588.12673663 Eh
Zero-point correction 0.996719 Eh
Thermal correction to Energy 1.055013 Eh
Thermal correction to Enthalpy 1.055957 Eh
Thermal correction to Gibbs Free Energy 0.903914 Eh
Sum of electronic and zero-point Energies -2587.130017 Eh
Sum of electronic and thermal Energies -2587.071724 Eh
Sum of electronic and thermal Enthalpies -2587.070780 Eh
Sum of electronic and thermal Free Energies -2587.222823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6580 35.0138 29.6029 45.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.5670 -24.7594 -122.1994 -7.7806 -14.5931 205.7226

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