GENERAL INFO

Title: 000277512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2Cl4N2
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: -2140.66630372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6892 0.3493 0.2163 4.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7619 -94.2839 -91.6540 1.9662 -0.9410 -0.1418

JOB |

Energies

Energy Value Units
SCF Done: -2140.66635476 Eh
Zero-point correction 0.064786 Eh
Thermal correction to Energy 0.075939 Eh
Thermal correction to Enthalpy 0.076883 Eh
Thermal correction to Gibbs Free Energy 0.026254 Eh
Sum of electronic and zero-point Energies -2140.601568 Eh
Sum of electronic and thermal Energies -2140.590416 Eh
Sum of electronic and thermal Enthalpies -2140.589472 Eh
Sum of electronic and thermal Free Energies -2140.640100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4329 1.5861 0.0086 4.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7519 -88.6232 -91.7010 -10.4155 -0.0290 0.0201

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