GENERAL INFO

Title: 000228954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19Cl6NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3623.11347158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4594 -1.1905 -0.0252 1.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3227 -192.5148 -211.4193 5.0066 0.2378 0.4750

JOB |

Energies

Energy Value Units
SCF Done: -3623.11346644 Eh
Zero-point correction 0.328769 Eh
Thermal correction to Energy 0.357150 Eh
Thermal correction to Enthalpy 0.358094 Eh
Thermal correction to Gibbs Free Energy 0.265938 Eh
Sum of electronic and zero-point Energies -3622.784698 Eh
Sum of electronic and thermal Energies -3622.756317 Eh
Sum of electronic and thermal Enthalpies -3622.755372 Eh
Sum of electronic and thermal Free Energies -3622.847528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4837 -0.0391 1.1605 1.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1213 -211.4147 -191.7158 0.0021 4.0783 -0.5809

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