GENERAL INFO

Title: E2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64884
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: -1061.32037834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4016 6.8134 0.3797 8.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7990 -28.9167 -117.7589 -9.1268 0.9799 -3.1583

JOB |

Energies

Energy Value Units
SCF Done: -1061.32037834 Eh
Zero-point correction 0.306952 Eh
Thermal correction to Energy 0.327795 Eh
Thermal correction to Enthalpy 0.328739 Eh
Thermal correction to Gibbs Free Energy 0.255096 Eh
Sum of electronic and zero-point Energies -1061.013427 Eh
Sum of electronic and thermal Energies -1060.992584 Eh
Sum of electronic and thermal Enthalpies -1060.991640 Eh
Sum of electronic and thermal Free Energies -1061.065283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4016 6.8135 0.3798 8.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7991 -28.9165 -117.7589 -9.1269 0.9799 -3.1583

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