GENERAL INFO

Title: E-B3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60555
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: -2015.98219977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7854 -0.4850 0.5211 6.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0845 -169.0520 -162.4320 4.5985 3.1914 -9.2967

JOB |

Energies

Energy Value Units
SCF Done: -2015.98219977 Eh
Zero-point correction 0.426350 Eh
Thermal correction to Energy 0.457730 Eh
Thermal correction to Enthalpy 0.458674 Eh
Thermal correction to Gibbs Free Energy 0.359617 Eh
Sum of electronic and zero-point Energies -2015.555850 Eh
Sum of electronic and thermal Energies -2015.524470 Eh
Sum of electronic and thermal Enthalpies -2015.523526 Eh
Sum of electronic and thermal Free Energies -2015.622583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7854 -0.4850 0.5211 6.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0845 -169.0520 -162.4320 4.5985 3.1914 -9.2967

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