GENERAL INFO

Title: D1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67355
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: -1139.89808949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9937 -0.8517 -1.1260 6.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6851 -120.1143 -116.2726 -3.3937 7.0438 5.4879

JOB |

Energies

Energy Value Units
SCF Done: -1139.89808949 Eh
Zero-point correction 0.373402 Eh
Thermal correction to Energy 0.398218 Eh
Thermal correction to Enthalpy 0.399162 Eh
Thermal correction to Gibbs Free Energy 0.316826 Eh
Sum of electronic and zero-point Energies -1139.524688 Eh
Sum of electronic and thermal Energies -1139.499872 Eh
Sum of electronic and thermal Enthalpies -1139.498928 Eh
Sum of electronic and thermal Free Energies -1139.581263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9937 -0.8517 -1.1260 6.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6851 -120.1143 -116.2726 -3.3937 7.0437 5.4879

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