GENERAL INFO

Title: E-A2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60626
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: -1670.86300162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1038 8.0647 1.7504 8.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6672 -53.2335 -168.0616 6.2650 -12.1665 8.0321

JOB |

Energies

Energy Value Units
SCF Done: -1670.86300162 Eh
Zero-point correction 0.468695 Eh
Thermal correction to Energy 0.501342 Eh
Thermal correction to Enthalpy 0.502286 Eh
Thermal correction to Gibbs Free Energy 0.399835 Eh
Sum of electronic and zero-point Energies -1670.394306 Eh
Sum of electronic and thermal Energies -1670.361660 Eh
Sum of electronic and thermal Enthalpies -1670.360716 Eh
Sum of electronic and thermal Free Energies -1670.463167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1038 8.0646 1.7504 8.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6675 -53.2335 -168.0615 6.2651 -12.1664 8.0322

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