GENERAL INFO

Title: E-D2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60511
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H25AuO4P
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: -1364.58400369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2800 0.4830 -1.2154 1.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0858 -104.4128 -129.1536 13.5010 3.5927 2.1805

JOB |

Energies

Energy Value Units
SCF Done: -1364.58400369 Eh
Zero-point correction 0.383283 Eh
Thermal correction to Energy 0.409681 Eh
Thermal correction to Enthalpy 0.410625 Eh
Thermal correction to Gibbs Free Energy 0.323825 Eh
Sum of electronic and zero-point Energies -1364.200721 Eh
Sum of electronic and thermal Energies -1364.174323 Eh
Sum of electronic and thermal Enthalpies -1364.173379 Eh
Sum of electronic and thermal Free Energies -1364.260179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2800 0.4830 -1.2154 1.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0858 -104.4128 -129.1536 13.5010 3.5928 2.1805

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