GENERAL INFO

Title: 000114960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93986
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: -2222.84786467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2519 2.4762 0.0001 2.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4747 -100.2879 -110.3773 3.3853 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2222.84786954 Eh
Zero-point correction 0.106435 Eh
Thermal correction to Energy 0.118596 Eh
Thermal correction to Enthalpy 0.119540 Eh
Thermal correction to Gibbs Free Energy 0.066544 Eh
Sum of electronic and zero-point Energies -2222.741434 Eh
Sum of electronic and thermal Energies -2222.729274 Eh
Sum of electronic and thermal Enthalpies -2222.728330 Eh
Sum of electronic and thermal Free Energies -2222.781326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1163 -2.5404 0.0001 2.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2651 -98.5458 -110.3772 3.4583 -0.0002 -0.0004

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