GENERAL INFO

Title: 000074862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 2 N 2 O 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: -1256.76291274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4047 -1.0540 1.7315 6.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7209 -58.9826 -58.3972 0.2935 -5.4447 -0.5173

JOB |

Energies

Energy Value Units
SCF Done: -1256.76294467 Eh
Zero-point correction 0.048496 Eh
Thermal correction to Energy 0.057559 Eh
Thermal correction to Enthalpy 0.058504 Eh
Thermal correction to Gibbs Free Energy 0.013438 Eh
Sum of electronic and zero-point Energies -1256.714449 Eh
Sum of electronic and thermal Energies -1256.705385 Eh
Sum of electronic and thermal Enthalpies -1256.704441 Eh
Sum of electronic and thermal Free Energies -1256.749507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8838 2.8418 1.5601 6.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8808 -59.7394 -58.7893 -1.3209 4.9354 1.8618

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