GENERAL INFO

Title: E-B1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60602
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H26ClAuO4P
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: -2015.92439017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6406 0.8208 0.2499 4.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3140 -148.3670 -151.9371 -7.3181 -3.3258 -1.7446

JOB |

Energies

Energy Value Units
SCF Done: -2015.92439017 Eh
Zero-point correction 0.423129 Eh
Thermal correction to Energy 0.455576 Eh
Thermal correction to Enthalpy 0.456520 Eh
Thermal correction to Gibbs Free Energy 0.357387 Eh
Sum of electronic and zero-point Energies -2015.501261 Eh
Sum of electronic and thermal Energies -2015.468814 Eh
Sum of electronic and thermal Enthalpies -2015.467870 Eh
Sum of electronic and thermal Free Energies -2015.567003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6406 0.8208 0.2499 4.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3140 -148.3670 -151.9371 -7.3181 -3.3258 -1.7446

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