GENERAL INFO

Title: 000138095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1262.38412833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 -4.6069 4.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1686 -66.6814 -76.7897 -0.0008 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1262.38412833 Eh
Zero-point correction 0.134732 Eh
Thermal correction to Energy 0.143728 Eh
Thermal correction to Enthalpy 0.144672 Eh
Thermal correction to Gibbs Free Energy 0.100449 Eh
Sum of electronic and zero-point Energies -1262.249396 Eh
Sum of electronic and thermal Energies -1262.240400 Eh
Sum of electronic and thermal Enthalpies -1262.239456 Eh
Sum of electronic and thermal Free Energies -1262.283680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 -4.6069 4.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1686 -66.6814 -76.9640 0.0000 0.0001 0.0004

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