GENERAL INFO

Title: D3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67352
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
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: -1139.89338866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4233 2.0418 1.5518 3.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4339 -113.1460 -129.4647 16.6763 0.9319 0.8312

JOB |

Energies

Energy Value Units
SCF Done: -1139.89338866 Eh
Zero-point correction 0.375557 Eh
Thermal correction to Energy 0.398575 Eh
Thermal correction to Enthalpy 0.399519 Eh
Thermal correction to Gibbs Free Energy 0.322252 Eh
Sum of electronic and zero-point Energies -1139.517831 Eh
Sum of electronic and thermal Energies -1139.494813 Eh
Sum of electronic and thermal Enthalpies -1139.493869 Eh
Sum of electronic and thermal Free Energies -1139.571137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4233 2.0418 1.5518 3.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4340 -113.1460 -129.4647 16.6763 0.9319 0.8312

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