GENERAL INFO

Title: B-Int5b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59843
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: -5296.36799109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7968 32.2202 39.0963 50.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-504.5902 -338.8697 -92.3250 24.3806 75.2159 268.6495

JOB |

Energies

Energy Value Units
SCF Done: -5296.36799115 Eh
Zero-point correction 1.093850 Eh
Thermal correction to Energy 1.178050 Eh
Thermal correction to Enthalpy 1.178982 Eh
Thermal correction to Gibbs Free Energy 0.968192 Eh
Sum of electronic and zero-point Energies -5295.274142 Eh
Sum of electronic and thermal Energies -5295.189941 Eh
Sum of electronic and thermal Enthalpies -5295.189009 Eh
Sum of electronic and thermal Free Energies -5295.399799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7968 32.2202 39.0964 50.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-504.5901 -338.8698 -92.3245 24.3807 75.2161 268.6497

Report data Creative Commons License
This HTML file Creative Commons License