GENERAL INFO

Title: E1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88204
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C6H13AuP
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: -713.465158197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4966 0.0427 -1.6720 1.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8396 -68.8212 -37.4304 0.5586 0.0672 -0.0528

JOB |

Energies

Energy Value Units
SCF Done: -713.465158197 Eh
Zero-point correction 0.173366 Eh
Thermal correction to Energy 0.186557 Eh
Thermal correction to Enthalpy 0.187501 Eh
Thermal correction to Gibbs Free Energy 0.131805 Eh
Sum of electronic and zero-point Energies -713.291792 Eh
Sum of electronic and thermal Energies -713.278602 Eh
Sum of electronic and thermal Enthalpies -713.277658 Eh
Sum of electronic and thermal Free Energies -713.333353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4966 0.0427 -1.6720 1.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8396 -68.8212 -37.4304 0.5586 0.0672 -0.0528

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