GENERAL INFO

Title: A-Int5a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C67H58F15AuN2O3PS
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 294.150 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: -5296.37837082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7297 29.5601 22.0258 37.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-488.9882 -345.8456 -366.9887 -70.2466 -26.1482 87.6543

JOB |

Energies

Energy Value Units
SCF Done: -5296.37837082 Eh
Zero-point correction 1.094776 Eh
Thermal correction to Energy 1.178712 Eh
Thermal correction to Enthalpy 1.179644 Eh
Thermal correction to Gibbs Free Energy 0.971828 Eh
Sum of electronic and zero-point Energies -5295.283595 Eh
Sum of electronic and thermal Energies -5295.199658 Eh
Sum of electronic and thermal Enthalpies -5295.198727 Eh
Sum of electronic and thermal Free Energies -5295.406543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7297 29.5601 22.0258 37.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-488.9881 -345.8457 -366.9884 -70.2470 -26.1481 87.6546

Report data Creative Commons License
This HTML file Creative Commons License