GENERAL INFO

Title: 000186651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 4 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: -2140.73953483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4864 -1.4432 -0.1134 3.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8543 -88.0680 -91.5120 8.6792 0.3496 0.3019

JOB |

Energies

Energy Value Units
SCF Done: -2140.73957281 Eh
Zero-point correction 0.065181 Eh
Thermal correction to Energy 0.075928 Eh
Thermal correction to Enthalpy 0.076873 Eh
Thermal correction to Gibbs Free Energy 0.027400 Eh
Sum of electronic and zero-point Energies -2140.674392 Eh
Sum of electronic and thermal Energies -2140.663644 Eh
Sum of electronic and thermal Enthalpies -2140.662700 Eh
Sum of electronic and thermal Free Energies -2140.712173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0832 -2.1789 0.0160 3.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1923 -82.8156 -91.5278 -9.4812 0.0479 -0.0489

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