GENERAL INFO

Title: 000076018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 2 N 2 O 1
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: -1257.83932045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5099 2.4881 0.0000 5.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3078 -66.8441 -64.8872 -0.8672 0.0003 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1257.83932883 Eh
Zero-point correction 0.059714 Eh
Thermal correction to Energy 0.067580 Eh
Thermal correction to Enthalpy 0.068524 Eh
Thermal correction to Gibbs Free Energy 0.025979 Eh
Sum of electronic and zero-point Energies -1257.779614 Eh
Sum of electronic and thermal Energies -1257.771749 Eh
Sum of electronic and thermal Enthalpies -1257.770805 Eh
Sum of electronic and thermal Free Energies -1257.813350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3146 -2.8132 0.0000 5.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7490 -67.4246 -64.8871 1.4244 -0.0006 -0.0004

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