GENERAL INFO

Title: D6cisoid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67348
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: -1139.47123106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8838 -0.9427 -0.0343 8.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8126 -135.0232 -139.3939 1.7877 4.6805 2.0059

JOB |

Energies

Energy Value Units
SCF Done: -1139.47123106 Eh
Zero-point correction 0.364582 Eh
Thermal correction to Energy 0.387004 Eh
Thermal correction to Enthalpy 0.387949 Eh
Thermal correction to Gibbs Free Energy 0.310861 Eh
Sum of electronic and zero-point Energies -1139.106649 Eh
Sum of electronic and thermal Energies -1139.084227 Eh
Sum of electronic and thermal Enthalpies -1139.083283 Eh
Sum of electronic and thermal Free Energies -1139.160370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8838 -0.9427 -0.0343 8.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8126 -135.0233 -139.3939 1.7877 4.6805 2.0059

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