GENERAL INFO

Title: 9ab-Int5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H37AuO2P
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: -1564.29627700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3004 5.3170 -6.8875 16.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5868 -134.9897 -96.4445 32.8139 -34.9646 -51.4540

JOB |

Energies

Energy Value Units
SCF Done: -1564.29627700 Eh
Zero-point correction 0.565448 Eh
Thermal correction to Energy 0.598250 Eh
Thermal correction to Enthalpy 0.599195 Eh
Thermal correction to Gibbs Free Energy 0.499169 Eh
Sum of electronic and zero-point Energies -1563.730829 Eh
Sum of electronic and thermal Energies -1563.698027 Eh
Sum of electronic and thermal Enthalpies -1563.697082 Eh
Sum of electronic and thermal Free Energies -1563.797108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3003 5.3170 -6.8875 16.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5869 -134.9900 -96.4446 32.8138 -34.9646 -51.4540

Report data Creative Commons License
This HTML file Creative Commons License