GENERAL INFO

Title: 000259238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Cl2NO2
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: -1661.91458499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4702 6.2828 -0.0001 6.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7690 -131.0808 -124.6434 -5.4790 -0.0006 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1661.91452530 Eh
Zero-point correction 0.173143 Eh
Thermal correction to Energy 0.188658 Eh
Thermal correction to Enthalpy 0.189602 Eh
Thermal correction to Gibbs Free Energy 0.129195 Eh
Sum of electronic and zero-point Energies -1661.741382 Eh
Sum of electronic and thermal Energies -1661.725868 Eh
Sum of electronic and thermal Enthalpies -1661.724923 Eh
Sum of electronic and thermal Free Energies -1661.785330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0032 -6.1336 0.0001 6.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6103 -133.6466 -124.6432 4.0241 0.0007 -0.0010

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