GENERAL INFO

Title: O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C51H42ClAuFeNP
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: 0 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: -3085.26496833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7459 -6.6314 -7.0531 9.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.2391 -487.5184 -618.5798 -4.5782 17.4499 -218.6823

JOB |

Energies

Energy Value Units
SCF Done: -3085.26496833 Eh
Zero-point correction 0.763359 Eh
Thermal correction to Energy 0.813551 Eh
Thermal correction to Enthalpy 0.814495 Eh
Thermal correction to Gibbs Free Energy 0.677121 Eh
Sum of electronic and zero-point Energies -3084.501610 Eh
Sum of electronic and thermal Energies -3084.451418 Eh
Sum of electronic and thermal Enthalpies -3084.450473 Eh
Sum of electronic and thermal Free Energies -3084.587848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7459 -6.6315 -7.0530 9.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.2392 -487.5198 -618.5782 -4.5785 17.4494 -218.6833

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