GENERAL INFO

Title: A-Int7a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C79H70F15AuN2O3PS
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: -5760.94918971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7126 29.6851 21.4789 37.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-562.5737 -407.1844 -444.2658 -81.5907 -35.8510 77.7782

JOB |

Energies

Energy Value Units
SCF Done: -5760.94918972 Eh
Zero-point correction 1.312607 Eh
Thermal correction to Energy 1.400388 Eh
Thermal correction to Enthalpy 1.401320 Eh
Thermal correction to Gibbs Free Energy 1.186504 Eh
Sum of electronic and zero-point Energies -5759.636582 Eh
Sum of electronic and thermal Energies -5759.548801 Eh
Sum of electronic and thermal Enthalpies -5759.547870 Eh
Sum of electronic and thermal Free Energies -5759.762686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7126 29.6851 21.4789 37.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-562.5740 -407.1845 -444.2657 -81.5907 -35.8510 77.7782

Report data Creative Commons License
This HTML file Creative Commons License