GENERAL INFO

Title: aupme3ch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67034
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12AuP
Calculation type: Geometry optimization TS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -636.913050861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5450 -1.3076 -4.0466 8.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8777 -67.0308 -70.7501 9.2162 5.2894 -6.3054

JOB |

Energies

Energy Value Units
SCF Done: -636.913050861 Eh
Zero-point correction 0.149497 Eh
Thermal correction to Energy 0.160743 Eh
Thermal correction to Enthalpy 0.161687 Eh
Thermal correction to Gibbs Free Energy 0.110727 Eh
Sum of electronic and zero-point Energies -636.763553 Eh
Sum of electronic and thermal Energies -636.752308 Eh
Sum of electronic and thermal Enthalpies -636.751364 Eh
Sum of electronic and thermal Free Energies -636.802324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5450 -1.3076 -4.0466 8.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8777 -67.0308 -70.7501 9.2162 5.2894 -6.3054

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