GENERAL INFO

Title: ch3aupme3ch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67011
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H15AuP
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
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -676.639354558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3543 6.2744 2.3164 8.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4066 -52.1031 -62.5124 6.0694 -0.3195 5.9433

JOB |

Energies

Energy Value Units
SCF Done: -676.639354558 Eh
Zero-point correction 0.187609 Eh
Thermal correction to Energy 0.200228 Eh
Thermal correction to Enthalpy 0.201172 Eh
Thermal correction to Gibbs Free Energy 0.148200 Eh
Sum of electronic and zero-point Energies -676.451746 Eh
Sum of electronic and thermal Energies -676.439126 Eh
Sum of electronic and thermal Enthalpies -676.438182 Eh
Sum of electronic and thermal Free Energies -676.491154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3543 6.2744 2.3164 8.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4066 -52.1031 -62.5124 6.0694 -0.3195 5.9433

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