GENERAL INFO

Title: C3biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88213
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H24AuNO2P
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: -1496.91322597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7818 2.8247 -2.5717 4.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1538 -157.9711 -74.5989 11.3761 3.4836 -1.9194

JOB |

Energies

Energy Value Units
SCF Done: -1496.91322597 Eh
Zero-point correction 0.407086 Eh
Thermal correction to Energy 0.432891 Eh
Thermal correction to Enthalpy 0.433835 Eh
Thermal correction to Gibbs Free Energy 0.348662 Eh
Sum of electronic and zero-point Energies -1496.506140 Eh
Sum of electronic and thermal Energies -1496.480335 Eh
Sum of electronic and thermal Enthalpies -1496.479391 Eh
Sum of electronic and thermal Free Energies -1496.564564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7818 2.8247 -2.5717 4.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1538 -157.9711 -74.5989 11.3761 3.4837 -1.9194

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