GENERAL INFO

Title: 000255474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H3Cl2NO2
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: -1469.17491817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5951 -1.0965 -0.0013 5.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5500 -104.0705 -91.6061 9.7246 0.0041 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1469.17490119 Eh
Zero-point correction 0.098079 Eh
Thermal correction to Energy 0.109419 Eh
Thermal correction to Enthalpy 0.110363 Eh
Thermal correction to Gibbs Free Energy 0.059369 Eh
Sum of electronic and zero-point Energies -1469.076822 Eh
Sum of electronic and thermal Energies -1469.065482 Eh
Sum of electronic and thermal Enthalpies -1469.064538 Eh
Sum of electronic and thermal Free Energies -1469.115532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0955 -2.5586 0.0013 5.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4404 -109.0988 -91.6072 -3.9637 0.0025 0.0031

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