GENERAL INFO

Title: A1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88270
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C12H17AuP
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: -944.532403688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2957 0.3154 -4.3548 4.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7760 -94.6969 -65.4113 2.1547 5.0556 -1.8139

JOB |

Energies

Energy Value Units
SCF Done: -944.532403688 Eh
Zero-point correction 0.255001 Eh
Thermal correction to Energy 0.272890 Eh
Thermal correction to Enthalpy 0.273834 Eh
Thermal correction to Gibbs Free Energy 0.205344 Eh
Sum of electronic and zero-point Energies -944.277403 Eh
Sum of electronic and thermal Energies -944.259514 Eh
Sum of electronic and thermal Enthalpies -944.258570 Eh
Sum of electronic and thermal Free Energies -944.327060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2957 0.3154 -4.3548 4.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7760 -94.6969 -65.4113 2.1547 5.0556 -1.8138

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