GENERAL INFO

Title: C4d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67373
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H38ClAuO4P
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: -2023.16364451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4017 13.8450 8.5337 18.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5424 21.9905 -171.2373 52.4241 10.5476 43.1819

JOB |

Energies

Energy Value Units
SCF Done: -2023.16364451 Eh
Zero-point correction 0.559043 Eh
Thermal correction to Energy 0.595863 Eh
Thermal correction to Enthalpy 0.596807 Eh
Thermal correction to Gibbs Free Energy 0.487939 Eh
Sum of electronic and zero-point Energies -2022.604602 Eh
Sum of electronic and thermal Energies -2022.567781 Eh
Sum of electronic and thermal Enthalpies -2022.566837 Eh
Sum of electronic and thermal Free Energies -2022.675706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4017 13.8450 8.5337 18.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5426 21.9905 -171.2374 52.4242 10.5476 43.1819

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