GENERAL INFO

Title: A-Int10c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C67H69AuN2O3PS
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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3805.35846371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4239 8.1864 -2.6921 10.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.9412 -368.2495 -412.8829 35.9528 6.6262 -23.9607

JOB |

Energies

Energy Value Units
SCF Done: -3805.35846371 Eh
Zero-point correction 1.184440 Eh
Thermal correction to Energy 1.249164 Eh
Thermal correction to Enthalpy 1.250108 Eh
Thermal correction to Gibbs Free Energy 1.084925 Eh
Sum of electronic and zero-point Energies -3804.174024 Eh
Sum of electronic and thermal Energies -3804.109300 Eh
Sum of electronic and thermal Enthalpies -3804.108356 Eh
Sum of electronic and thermal Free Energies -3804.273539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4239 8.1864 -2.6921 10.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.9413 -368.2494 -412.8829 35.9528 6.6262 -23.9607

Report data Creative Commons License
This HTML file Creative Commons License