GENERAL INFO

Title: A-Int8a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59867
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: -5760.95697643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7034 40.2801 25.9523 48.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-574.5023 -202.4754 -379.7861 -86.1284 -30.2400 213.1053

JOB |

Energies

Energy Value Units
SCF Done: -5760.95697642 Eh
Zero-point correction 1.314266 Eh
Thermal correction to Energy 1.401110 Eh
Thermal correction to Enthalpy 1.402042 Eh
Thermal correction to Gibbs Free Energy 1.189138 Eh
Sum of electronic and zero-point Energies -5759.642711 Eh
Sum of electronic and thermal Energies -5759.555866 Eh
Sum of electronic and thermal Enthalpies -5759.554935 Eh
Sum of electronic and thermal Free Energies -5759.767838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7034 40.2801 25.9524 48.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-574.5022 -202.4764 -379.7860 -86.1289 -30.2400 213.1055

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