GENERAL INFO

Title: F3-chair
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88150
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuN2O2P
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: -1090.06374453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0339 -2.4809 1.4511 4.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4001 -104.5620 -35.1548 -2.3759 -13.5012 -11.2557

JOB |

Energies

Energy Value Units
SCF Done: -1090.06374453 Eh
Zero-point correction 0.259345 Eh
Thermal correction to Energy 0.277387 Eh
Thermal correction to Enthalpy 0.278331 Eh
Thermal correction to Gibbs Free Energy 0.211322 Eh
Sum of electronic and zero-point Energies -1089.804400 Eh
Sum of electronic and thermal Energies -1089.786357 Eh
Sum of electronic and thermal Enthalpies -1089.785413 Eh
Sum of electronic and thermal Free Energies -1089.852422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0339 -2.4809 1.4511 4.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4001 -104.5620 -35.1547 -2.3759 -13.5011 -11.2556

Report data Creative Commons License
This HTML file Creative Commons License