GENERAL INFO

Title: E-A3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60611
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H29AuO5P
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: -1670.91763541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6389 -1.0778 3.0133 5.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1651 -117.8579 -159.4274 -0.2941 4.9846 12.7728

JOB |

Energies

Energy Value Units
SCF Done: -1670.91763541 Eh
Zero-point correction 0.469014 Eh
Thermal correction to Energy 0.501615 Eh
Thermal correction to Enthalpy 0.502559 Eh
Thermal correction to Gibbs Free Energy 0.401396 Eh
Sum of electronic and zero-point Energies -1670.448621 Eh
Sum of electronic and thermal Energies -1670.416021 Eh
Sum of electronic and thermal Enthalpies -1670.415077 Eh
Sum of electronic and thermal Free Energies -1670.516239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6389 -1.0778 3.0133 5.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1651 -117.8579 -159.4274 -0.2941 4.9846 12.7728

Report data Creative Commons License
This HTML file Creative Commons License