GENERAL INFO

Title: ch3aupme3ch3_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66908
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -676.639098880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3423 6.5654 2.4054 8.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1703 -50.9232 -61.5206 5.9666 -0.7150 6.7737

JOB |

Energies

Energy Value Units
SCF Done: -676.639098880 Eh
Zero-point correction 0.188152 Eh
Thermal correction to Energy 0.201419 Eh
Thermal correction to Enthalpy 0.202363 Eh
Thermal correction to Gibbs Free Energy 0.147677 Eh
Sum of electronic and zero-point Energies -676.450947 Eh
Sum of electronic and thermal Energies -676.437680 Eh
Sum of electronic and thermal Enthalpies -676.436736 Eh
Sum of electronic and thermal Free Energies -676.491422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3423 6.5654 2.4054 8.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1703 -50.9232 -61.5206 5.9666 -0.7150 6.7737

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