GENERAL INFO

Title: B-Int6d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59840
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: -5296.38902528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0422 39.1348 37.2084 55.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.1936 -207.1083 -142.3306 104.8875 121.3091 296.1221

JOB |

Energies

Energy Value Units
SCF Done: -5296.38902528 Eh
Zero-point correction 1.095460 Eh
Thermal correction to Energy 1.178757 Eh
Thermal correction to Enthalpy 1.179688 Eh
Thermal correction to Gibbs Free Energy 0.971782 Eh
Sum of electronic and zero-point Energies -5295.293566 Eh
Sum of electronic and thermal Energies -5295.210269 Eh
Sum of electronic and thermal Enthalpies -5295.209337 Eh
Sum of electronic and thermal Free Energies -5295.417244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0421 39.1348 37.2084 55.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.1937 -207.1080 -142.3299 104.8868 121.3087 296.1225

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