GENERAL INFO

Title: 000292868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H2Cl4N2
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: -2026.52981886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3107 -3.2810 1.7778 3.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8340 -68.8870 -74.9553 -4.6323 2.6520 -1.9668

JOB |

Energies

Energy Value Units
SCF Done: -2026.52973284 Eh
Zero-point correction 0.045969 Eh
Thermal correction to Energy 0.054545 Eh
Thermal correction to Enthalpy 0.055489 Eh
Thermal correction to Gibbs Free Energy 0.011309 Eh
Sum of electronic and zero-point Energies -2026.483764 Eh
Sum of electronic and thermal Energies -2026.475188 Eh
Sum of electronic and thermal Enthalpies -2026.474244 Eh
Sum of electronic and thermal Free Energies -2026.518424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4306 -3.7198 -0.0232 3.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3074 -67.5857 -75.2366 5.6696 -0.0420 -0.0068

Report data Creative Commons License
This HTML file Creative Commons License