GENERAL INFO

Title: A1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64979
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: -830.276396598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1751 0.3703 2.1709 2.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9078 -79.1392 -51.5422 -2.7005 2.7996 7.8286

JOB |

Energies

Energy Value Units
SCF Done: -830.276396598 Eh
Zero-point correction 0.229497 Eh
Thermal correction to Energy 0.246317 Eh
Thermal correction to Enthalpy 0.247261 Eh
Thermal correction to Gibbs Free Energy 0.183774 Eh
Sum of electronic and zero-point Energies -830.046899 Eh
Sum of electronic and thermal Energies -830.030080 Eh
Sum of electronic and thermal Enthalpies -830.029136 Eh
Sum of electronic and thermal Free Energies -830.092623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1751 0.3703 2.1709 2.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9078 -79.1392 -51.5421 -2.7005 2.7996 7.8286

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