GENERAL INFO

Title: 000229162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7Cl6NO2
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: -3539.82080851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8467 -0.1893 0.6390 1.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7107 -189.4972 -172.4581 0.6660 3.9106 -8.5312

JOB |

Energies

Energy Value Units
SCF Done: -3539.82083111 Eh
Zero-point correction 0.184786 Eh
Thermal correction to Energy 0.206505 Eh
Thermal correction to Enthalpy 0.207449 Eh
Thermal correction to Gibbs Free Energy 0.132573 Eh
Sum of electronic and zero-point Energies -3539.636045 Eh
Sum of electronic and thermal Energies -3539.614326 Eh
Sum of electronic and thermal Enthalpies -3539.613382 Eh
Sum of electronic and thermal Free Energies -3539.688258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8288 -0.1705 -0.6934 1.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1222 -189.8502 -172.0935 -0.6388 3.0676 8.2299

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