GENERAL INFO

Title: B7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67395
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H26AuP
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: 0 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: -1331.22637584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7556 1.6237 -0.4168 7.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4549 -162.2401 -166.0786 2.1404 -4.2358 -0.9145

JOB |

Energies

Energy Value Units
SCF Done: -1331.22637584 Eh
Zero-point correction 0.416789 Eh
Thermal correction to Energy 0.442952 Eh
Thermal correction to Enthalpy 0.443896 Eh
Thermal correction to Gibbs Free Energy 0.358415 Eh
Sum of electronic and zero-point Energies -1330.809587 Eh
Sum of electronic and thermal Energies -1330.783424 Eh
Sum of electronic and thermal Enthalpies -1330.782480 Eh
Sum of electronic and thermal Free Energies -1330.867961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7556 1.6238 -0.4168 7.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4549 -162.2400 -166.0786 2.1404 -4.2358 -0.9145

Report data Creative Commons License
This HTML file Creative Commons License