GENERAL INFO

Title: 000077134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 4 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: -2256.10651125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0801 1.8610 -0.0554 2.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2357 -99.7125 -110.5719 5.9114 -0.1456 0.5720

JOB |

Energies

Energy Value Units
SCF Done: -2256.10649181 Eh
Zero-point correction 0.105075 Eh
Thermal correction to Energy 0.117712 Eh
Thermal correction to Enthalpy 0.118656 Eh
Thermal correction to Gibbs Free Energy 0.063195 Eh
Sum of electronic and zero-point Energies -2256.001417 Eh
Sum of electronic and thermal Energies -2255.988780 Eh
Sum of electronic and thermal Enthalpies -2255.987835 Eh
Sum of electronic and thermal Free Energies -2256.043297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1439 -1.8150 -0.1781 2.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6374 -99.8576 -110.6025 4.6245 0.4657 0.0933

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