GENERAL INFO

Title: B1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88250
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C7H14AuNO2P
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: -957.419139114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4864 7.4073 -2.8766 8.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2756 -86.7897 -53.4631 -3.9385 -2.3351 26.4873

JOB |

Energies

Energy Value Units
SCF Done: -957.419139114 Eh
Zero-point correction 0.209252 Eh
Thermal correction to Energy 0.225032 Eh
Thermal correction to Enthalpy 0.225976 Eh
Thermal correction to Gibbs Free Energy 0.163677 Eh
Sum of electronic and zero-point Energies -957.209887 Eh
Sum of electronic and thermal Energies -957.194107 Eh
Sum of electronic and thermal Enthalpies -957.193163 Eh
Sum of electronic and thermal Free Energies -957.255463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4863 7.4073 -2.8766 8.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2756 -86.7896 -53.4631 -3.9385 -2.3351 26.4873

Report data Creative Commons License
This HTML file Creative Commons License