GENERAL INFO

Title: 000119027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Cl 4
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: -2222.83284609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.5224 -0.0002 4.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4153 -99.6422 -110.4816 0.0003 0.0037 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2222.83284609 Eh
Zero-point correction 0.106175 Eh
Thermal correction to Energy 0.118333 Eh
Thermal correction to Enthalpy 0.119278 Eh
Thermal correction to Gibbs Free Energy 0.065641 Eh
Sum of electronic and zero-point Energies -2222.726672 Eh
Sum of electronic and thermal Energies -2222.714513 Eh
Sum of electronic and thermal Enthalpies -2222.713568 Eh
Sum of electronic and thermal Free Energies -2222.767205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.5224 0.0002 4.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4153 -95.2317 -110.4816 0.0001 0.0037 0.0005

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