GENERAL INFO

Title: 000078504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 2 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: -1182.70689532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.6449 0.0000 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7361 -65.5152 -59.3553 0.0004 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1182.70689532 Eh
Zero-point correction 0.055121 Eh
Thermal correction to Energy 0.061846 Eh
Thermal correction to Enthalpy 0.062790 Eh
Thermal correction to Gibbs Free Energy 0.022794 Eh
Sum of electronic and zero-point Energies -1182.651774 Eh
Sum of electronic and thermal Energies -1182.645049 Eh
Sum of electronic and thermal Enthalpies -1182.644105 Eh
Sum of electronic and thermal Free Energies -1182.684101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6449 0.0000 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7360 -64.4993 -59.3553 0.0000 0.0002 0.0000

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