GENERAL INFO

Title: D4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67351
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C19H33AuO2P
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: -1371.38162503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7197 5.0863 -2.4015 12.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.6323 -140.8685 -151.2182 11.5229 -4.4837 5.9702

JOB |

Energies

Energy Value Units
SCF Done: -1371.38162503 Eh
Zero-point correction 0.487988 Eh
Thermal correction to Energy 0.517411 Eh
Thermal correction to Enthalpy 0.518355 Eh
Thermal correction to Gibbs Free Energy 0.427311 Eh
Sum of electronic and zero-point Energies -1370.893637 Eh
Sum of electronic and thermal Energies -1370.864214 Eh
Sum of electronic and thermal Enthalpies -1370.863270 Eh
Sum of electronic and thermal Free Energies -1370.954314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7197 5.0863 -2.4015 12.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.6323 -140.8685 -151.2182 11.5229 -4.4837 5.9702

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