GENERAL INFO

Title: R3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64742
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuP
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: -908.826320590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2072 0.6860 -0.3742 0.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9467 -56.9497 -95.8675 -7.9367 0.0496 0.3712

JOB |

Energies

Energy Value Units
SCF Done: -908.826320590 Eh
Zero-point correction 0.295544 Eh
Thermal correction to Energy 0.313632 Eh
Thermal correction to Enthalpy 0.314576 Eh
Thermal correction to Gibbs Free Energy 0.247344 Eh
Sum of electronic and zero-point Energies -908.530777 Eh
Sum of electronic and thermal Energies -908.512689 Eh
Sum of electronic and thermal Enthalpies -908.511745 Eh
Sum of electronic and thermal Free Energies -908.578977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2072 0.6860 -0.3742 0.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9467 -56.9497 -95.8675 -7.9367 0.0496 0.3712

Report data Creative Commons License
This HTML file Creative Commons License