GENERAL INFO

Title: A-Int6a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59871
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: -5296.38562979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4694 39.4571 24.8902 47.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-494.7728 -155.3357 -326.3810 -81.7695 -26.4280 198.1012

JOB |

Energies

Energy Value Units
SCF Done: -5296.38562979 Eh
Zero-point correction 1.097048 Eh
Thermal correction to Energy 1.179964 Eh
Thermal correction to Enthalpy 1.180896 Eh
Thermal correction to Gibbs Free Energy 0.976328 Eh
Sum of electronic and zero-point Energies -5295.288581 Eh
Sum of electronic and thermal Energies -5295.205666 Eh
Sum of electronic and thermal Enthalpies -5295.204734 Eh
Sum of electronic and thermal Free Energies -5295.409302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4695 39.4571 24.8902 47.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-494.7726 -155.3366 -326.3805 -81.7696 -26.4281 198.1010

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