GENERAL INFO

Title: A4-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60574
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H29AuO5P
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: -1670.86213843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3666 4.4197 2.5585 9.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2598 -143.2185 -175.2894 -5.0044 10.1218 -2.4510

JOB |

Energies

Energy Value Units
SCF Done: -1670.86213843 Eh
Zero-point correction 0.468924 Eh
Thermal correction to Energy 0.500921 Eh
Thermal correction to Enthalpy 0.501865 Eh
Thermal correction to Gibbs Free Energy 0.402629 Eh
Sum of electronic and zero-point Energies -1670.393215 Eh
Sum of electronic and thermal Energies -1670.361217 Eh
Sum of electronic and thermal Enthalpies -1670.360273 Eh
Sum of electronic and thermal Free Energies -1670.459509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3666 4.4197 2.5585 9.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2598 -143.2185 -175.2894 -5.0044 10.1218 -2.4510

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