GENERAL INFO

Title: D7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67346
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H24AuP
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: 0 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: -1139.47543826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2931 1.6413 -0.1564 8.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0684 -135.7393 -140.6073 0.4727 -0.8060 -0.6201

JOB |

Energies

Energy Value Units
SCF Done: -1139.47543826 Eh
Zero-point correction 0.363625 Eh
Thermal correction to Energy 0.386741 Eh
Thermal correction to Enthalpy 0.387685 Eh
Thermal correction to Gibbs Free Energy 0.309297 Eh
Sum of electronic and zero-point Energies -1139.111813 Eh
Sum of electronic and thermal Energies -1139.088698 Eh
Sum of electronic and thermal Enthalpies -1139.087754 Eh
Sum of electronic and thermal Free Energies -1139.166141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2931 1.6413 -0.1564 8.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0684 -135.7393 -140.6073 0.4727 -0.8060 -0.6201

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