GENERAL INFO

Title: E2_SM14b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88193
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C8H21AuO2P
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: -944.939575660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9184 -3.7674 5.2094 6.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2258 -84.7028 -36.7261 7.6494 -7.5397 -11.6329

JOB |

Energies

Energy Value Units
SCF Done: -944.939575660 Eh
Zero-point correction 0.284415 Eh
Thermal correction to Energy 0.304244 Eh
Thermal correction to Enthalpy 0.305188 Eh
Thermal correction to Gibbs Free Energy 0.234434 Eh
Sum of electronic and zero-point Energies -944.655161 Eh
Sum of electronic and thermal Energies -944.635332 Eh
Sum of electronic and thermal Enthalpies -944.634388 Eh
Sum of electronic and thermal Free Energies -944.705142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9184 -3.7674 5.2094 6.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2258 -84.7028 -36.7261 7.6494 -7.5397 -11.6329

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