GENERAL INFO

Title: 000223839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl2N2
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: -1223.17390942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1011 -1.1922 0.0037 7.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1088 -59.4415 -71.7145 -1.3271 -0.0044 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1223.17391338 Eh
Zero-point correction 0.105541 Eh
Thermal correction to Energy 0.114802 Eh
Thermal correction to Enthalpy 0.115746 Eh
Thermal correction to Gibbs Free Energy 0.069783 Eh
Sum of electronic and zero-point Energies -1223.068372 Eh
Sum of electronic and thermal Energies -1223.059112 Eh
Sum of electronic and thermal Enthalpies -1223.058168 Eh
Sum of electronic and thermal Free Energies -1223.104131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8564 -2.1989 0.0003 7.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2756 -59.9793 -71.7154 -0.2540 -0.0015 -0.0162

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