GENERAL INFO

Title: A3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64977
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -830.268681030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4726 3.1656 -1.4209 3.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4877 -20.6876 -80.8443 1.3650 0.6422 3.2368

JOB |

Energies

Energy Value Units
SCF Done: -830.268681030 Eh
Zero-point correction 0.232367 Eh
Thermal correction to Energy 0.247764 Eh
Thermal correction to Enthalpy 0.248708 Eh
Thermal correction to Gibbs Free Energy 0.187695 Eh
Sum of electronic and zero-point Energies -830.036314 Eh
Sum of electronic and thermal Energies -830.020917 Eh
Sum of electronic and thermal Enthalpies -830.019973 Eh
Sum of electronic and thermal Free Energies -830.080986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4726 3.1656 -1.4209 3.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4877 -20.6876 -80.8443 1.3650 0.6422 3.2368

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