GENERAL INFO

Title: 000115115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93946
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: -2222.84292478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.3723 0.0000 1.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8913 -107.5536 -110.3686 -0.0002 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2222.84292479 Eh
Zero-point correction 0.105940 Eh
Thermal correction to Energy 0.118219 Eh
Thermal correction to Enthalpy 0.119164 Eh
Thermal correction to Gibbs Free Energy 0.065517 Eh
Sum of electronic and zero-point Energies -2222.736985 Eh
Sum of electronic and thermal Energies -2222.724705 Eh
Sum of electronic and thermal Enthalpies -2222.723761 Eh
Sum of electronic and thermal Free Energies -2222.777408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3723 0.0000 1.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8913 -107.1017 -110.3686 0.0000 0.0000 -0.0001

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