GENERAL INFO

Title: C6cisoid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67370
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H21ClAuP
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: 0 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: -1559.75412379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4637 -4.5190 0.7026 9.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2470 -147.5933 -145.5152 3.4032 -4.9719 0.2157

JOB |

Energies

Energy Value Units
SCF Done: -1559.75412379 Eh
Zero-point correction 0.326457 Eh
Thermal correction to Energy 0.348984 Eh
Thermal correction to Enthalpy 0.349928 Eh
Thermal correction to Gibbs Free Energy 0.272299 Eh
Sum of electronic and zero-point Energies -1559.427666 Eh
Sum of electronic and thermal Energies -1559.405140 Eh
Sum of electronic and thermal Enthalpies -1559.404196 Eh
Sum of electronic and thermal Free Energies -1559.481825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4637 -4.5190 0.7026 9.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2470 -147.5933 -145.5152 3.4032 -4.9719 0.2156

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