GENERAL INFO

Title: 000077886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -1221.99292496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3040 -0.2967 -0.0607 2.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2483 -64.9220 -68.4452 -3.0645 -0.2648 0.0916

JOB |

Energies

Energy Value Units
SCF Done: -1221.99295245 Eh
Zero-point correction 0.084380 Eh
Thermal correction to Energy 0.092603 Eh
Thermal correction to Enthalpy 0.093547 Eh
Thermal correction to Gibbs Free Energy 0.050632 Eh
Sum of electronic and zero-point Energies -1221.908572 Eh
Sum of electronic and thermal Energies -1221.900350 Eh
Sum of electronic and thermal Enthalpies -1221.899406 Eh
Sum of electronic and thermal Free Energies -1221.942321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2645 0.5198 0.0024 2.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5524 -63.9770 -68.4532 -4.1642 -0.0191 0.0016

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