GENERAL INFO

Title: E-D3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60508
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H25AuO4P
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: -1364.64221935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1189 5.8047 0.6711 6.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7167 -118.1054 -130.1256 2.0790 1.3418 -5.9170

JOB |

Energies

Energy Value Units
SCF Done: -1364.64221935 Eh
Zero-point correction 0.382866 Eh
Thermal correction to Energy 0.409714 Eh
Thermal correction to Enthalpy 0.410658 Eh
Thermal correction to Gibbs Free Energy 0.324237 Eh
Sum of electronic and zero-point Energies -1364.259354 Eh
Sum of electronic and thermal Energies -1364.232505 Eh
Sum of electronic and thermal Enthalpies -1364.231561 Eh
Sum of electronic and thermal Free Energies -1364.317982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1189 5.8047 0.6711 6.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7167 -118.1054 -130.1256 2.0790 1.3418 -5.9170

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