GENERAL INFO

Title: E4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64882
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuP
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: -1061.35874368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5728 -0.0652 0.7423 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3718 -65.2920 -105.5025 -0.9290 4.4179 -3.2354

JOB |

Energies

Energy Value Units
SCF Done: -1061.35874368 Eh
Zero-point correction 0.311043 Eh
Thermal correction to Energy 0.331259 Eh
Thermal correction to Enthalpy 0.332203 Eh
Thermal correction to Gibbs Free Energy 0.259198 Eh
Sum of electronic and zero-point Energies -1061.047700 Eh
Sum of electronic and thermal Energies -1061.027485 Eh
Sum of electronic and thermal Enthalpies -1061.026541 Eh
Sum of electronic and thermal Free Energies -1061.099545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5728 -0.0653 0.7423 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3718 -65.2920 -105.5025 -0.9290 4.4179 -3.2354

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