GENERAL INFO

Title: A2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88268
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuN2O2P
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: -1321.12799150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6872 -6.8602 0.3439 8.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1217 -132.1786 -85.8401 -11.4216 31.1982 -22.5257

JOB |

Energies

Energy Value Units
SCF Done: -1321.12799150 Eh
Zero-point correction 0.339185 Eh
Thermal correction to Energy 0.363085 Eh
Thermal correction to Enthalpy 0.364029 Eh
Thermal correction to Gibbs Free Energy 0.281950 Eh
Sum of electronic and zero-point Energies -1320.788807 Eh
Sum of electronic and thermal Energies -1320.764907 Eh
Sum of electronic and thermal Enthalpies -1320.763963 Eh
Sum of electronic and thermal Free Energies -1320.846041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6872 -6.8602 0.3439 8.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1217 -132.1786 -85.8402 -11.4216 31.1982 -22.5257

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