GENERAL INFO

Title: 000179958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -2218.00870127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6960 1.6068 0.0001 1.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6208 -104.5272 -104.8463 -4.1264 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2218.00870169 Eh
Zero-point correction 0.097843 Eh
Thermal correction to Energy 0.110641 Eh
Thermal correction to Enthalpy 0.111586 Eh
Thermal correction to Gibbs Free Energy 0.055939 Eh
Sum of electronic and zero-point Energies -2217.910859 Eh
Sum of electronic and thermal Energies -2217.898060 Eh
Sum of electronic and thermal Enthalpies -2217.897116 Eh
Sum of electronic and thermal Free Energies -2217.952763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5840 1.6508 0.0001 1.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7613 -103.7656 -104.8465 -5.0841 -0.0004 -0.0002

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