GENERAL INFO

Title: E2_SM6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88186
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H23AuP
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: -1062.45246041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4007 -3.7872 9.6146 10.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6673 -111.5373 -0.4285 -6.3949 -5.7524 4.7529

JOB |

Energies

Energy Value Units
SCF Done: -1062.45246041 Eh
Zero-point correction 0.341121 Eh
Thermal correction to Energy 0.362804 Eh
Thermal correction to Enthalpy 0.363748 Eh
Thermal correction to Gibbs Free Energy 0.286713 Eh
Sum of electronic and zero-point Energies -1062.111339 Eh
Sum of electronic and thermal Energies -1062.089657 Eh
Sum of electronic and thermal Enthalpies -1062.088712 Eh
Sum of electronic and thermal Free Energies -1062.165747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4007 -3.7872 9.6146 10.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6673 -111.5373 -0.4285 -6.3949 -5.7524 4.7529

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