GENERAL INFO

Title: C9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67366
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H21ClAuP
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -1559.76241791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0122 -10.3603 0.4225 10.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4976 -102.0930 -147.6682 -2.8750 -0.1329 -0.4736

JOB |

Energies

Energy Value Units
SCF Done: -1559.76241791 Eh
Zero-point correction 0.326962 Eh
Thermal correction to Energy 0.349396 Eh
Thermal correction to Enthalpy 0.350340 Eh
Thermal correction to Gibbs Free Energy 0.273030 Eh
Sum of electronic and zero-point Energies -1559.435456 Eh
Sum of electronic and thermal Energies -1559.413022 Eh
Sum of electronic and thermal Enthalpies -1559.412078 Eh
Sum of electronic and thermal Free Energies -1559.489388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0122 -10.3604 0.4225 10.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4977 -102.0931 -147.6682 -2.8751 -0.1329 -0.4736

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