GENERAL INFO

Title: E-F1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60628
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26AuNO3PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1819.02653959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4193 -2.9822 -0.7810 3.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8450 -143.5783 -108.1159 -13.9255 -15.8782 -1.7156

JOB |

Energies

Energy Value Units
SCF Done: -1819.02653959 Eh
Zero-point correction 0.406241 Eh
Thermal correction to Energy 0.435681 Eh
Thermal correction to Enthalpy 0.436625 Eh
Thermal correction to Gibbs Free Energy 0.344117 Eh
Sum of electronic and zero-point Energies -1818.620298 Eh
Sum of electronic and thermal Energies -1818.590859 Eh
Sum of electronic and thermal Enthalpies -1818.589915 Eh
Sum of electronic and thermal Free Energies -1818.682422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4193 -2.9822 -0.7810 3.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8450 -143.5784 -108.1158 -13.9255 -15.8782 -1.7156

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