GENERAL INFO

Title: L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C42H40ClAuFeNO3P
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: -2966.71325298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7490 -1.9309 -2.9535 11.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.5298 -298.9069 -306.5162 9.2387 41.0069 -11.1381

JOB |

Energies

Energy Value Units
SCF Done: -2966.71325298 Eh
Zero-point correction 0.700433 Eh
Thermal correction to Energy 0.749062 Eh
Thermal correction to Enthalpy 0.750006 Eh
Thermal correction to Gibbs Free Energy 0.616936 Eh
Sum of electronic and zero-point Energies -2966.012820 Eh
Sum of electronic and thermal Energies -2965.964191 Eh
Sum of electronic and thermal Enthalpies -2965.963247 Eh
Sum of electronic and thermal Free Energies -2966.096317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7490 -1.9308 -2.9535 11.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.5299 -298.9069 -306.5163 9.2388 41.0069 -11.1380

Report data Creative Commons License
This HTML file Creative Commons License