GENERAL INFO

Title: aupme3ch3_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66928
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12AuP
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -636.919856868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2065 -1.2496 -3.8675 8.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3453 -66.8782 -70.4974 8.8504 5.1932 -6.0518

JOB |

Energies

Energy Value Units
SCF Done: -636.919856868 Eh
Zero-point correction 0.149573 Eh
Thermal correction to Energy 0.160827 Eh
Thermal correction to Enthalpy 0.161771 Eh
Thermal correction to Gibbs Free Energy 0.110374 Eh
Sum of electronic and zero-point Energies -636.770284 Eh
Sum of electronic and thermal Energies -636.759030 Eh
Sum of electronic and thermal Enthalpies -636.758085 Eh
Sum of electronic and thermal Free Energies -636.809483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2065 -1.2496 -3.8675 8.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3453 -66.8782 -70.4974 8.8504 5.1932 -6.0518

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