GENERAL INFO

Title: A-Int8c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59866
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: -5760.95760538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6819 37.9670 30.0034 49.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-556.5037 -247.5818 -342.6855 -106.9565 -54.1663 240.9559

JOB |

Energies

Energy Value Units
SCF Done: -5760.95760538 Eh
Zero-point correction 1.314159 Eh
Thermal correction to Energy 1.401166 Eh
Thermal correction to Enthalpy 1.402098 Eh
Thermal correction to Gibbs Free Energy 1.188572 Eh
Sum of electronic and zero-point Energies -5759.643447 Eh
Sum of electronic and thermal Energies -5759.556439 Eh
Sum of electronic and thermal Enthalpies -5759.555507 Eh
Sum of electronic and thermal Free Energies -5759.769033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6819 37.9670 30.0034 49.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-556.5033 -247.5817 -342.6858 -106.9566 -54.1662 240.9556

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