GENERAL INFO

Title: C1c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88219
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C12H16AuNO2P
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: -1149.17046094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6757 -4.9955 0.1899 5.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2898 -106.1689 -117.4136 -16.3861 0.0633 2.2021

JOB |

Energies

Energy Value Units
SCF Done: -1149.17046094 Eh
Zero-point correction 0.261610 Eh
Thermal correction to Energy 0.280508 Eh
Thermal correction to Enthalpy 0.281452 Eh
Thermal correction to Gibbs Free Energy 0.211103 Eh
Sum of electronic and zero-point Energies -1148.908851 Eh
Sum of electronic and thermal Energies -1148.889953 Eh
Sum of electronic and thermal Enthalpies -1148.889009 Eh
Sum of electronic and thermal Free Energies -1148.959358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6757 -4.9955 0.1899 5.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2897 -106.1689 -117.4136 -16.3861 0.0633 2.2021

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