GENERAL INFO

Title: 000009366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6110
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: -1261.20886204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1955 1.4354 -0.1386 3.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8602 -63.9789 -73.7509 -12.9270 0.6405 -0.6562

JOB |

Energies

Energy Value Units
SCF Done: -1261.20886921 Eh
Zero-point correction 0.112192 Eh
Thermal correction to Energy 0.122064 Eh
Thermal correction to Enthalpy 0.123008 Eh
Thermal correction to Gibbs Free Energy 0.076420 Eh
Sum of electronic and zero-point Energies -1261.096677 Eh
Sum of electronic and thermal Energies -1261.086806 Eh
Sum of electronic and thermal Enthalpies -1261.085861 Eh
Sum of electronic and thermal Free Energies -1261.132449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5907 2.3624 0.0197 3.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0006 -56.5515 -73.7922 9.1222 0.0513 0.0346

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