GENERAL INFO

Title: 000232988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl4NO
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: -2507.82276036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8226 2.1884 -2.7853 3.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4532 -138.3856 -146.3336 8.5815 -3.8910 4.2921

JOB |

Energies

Energy Value Units
SCF Done: -2507.82271402 Eh
Zero-point correction 0.191880 Eh
Thermal correction to Energy 0.210832 Eh
Thermal correction to Enthalpy 0.211776 Eh
Thermal correction to Gibbs Free Energy 0.138087 Eh
Sum of electronic and zero-point Energies -2507.630834 Eh
Sum of electronic and thermal Energies -2507.611882 Eh
Sum of electronic and thermal Enthalpies -2507.610938 Eh
Sum of electronic and thermal Free Energies -2507.684627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7761 3.3603 -1.1915 3.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5006 -138.5825 -139.7272 11.8706 1.0085 3.5717

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