GENERAL INFO

Title: 000029949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 2 N 2
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: -1261.25294638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2814 -59.3553 -77.6181 12.7359 0.0012 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1261.25296756 Eh
Zero-point correction 0.112032 Eh
Thermal correction to Energy 0.122286 Eh
Thermal correction to Enthalpy 0.123230 Eh
Thermal correction to Gibbs Free Energy 0.076514 Eh
Sum of electronic and zero-point Energies -1261.140936 Eh
Sum of electronic and thermal Energies -1261.130682 Eh
Sum of electronic and thermal Enthalpies -1261.129737 Eh
Sum of electronic and thermal Free Energies -1261.176454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9812 -54.6532 -77.6182 -10.1391 0.0010 -0.0012

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