GENERAL INFO

Title: 000063100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -2300.14962294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7116 0.0003 0.0000 3.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1074 -123.0584 -123.7473 -0.0015 -0.0002 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -2300.14962219 Eh
Zero-point correction 0.139003 Eh
Thermal correction to Energy 0.152619 Eh
Thermal correction to Enthalpy 0.153564 Eh
Thermal correction to Gibbs Free Energy 0.097114 Eh
Sum of electronic and zero-point Energies -2300.010620 Eh
Sum of electronic and thermal Energies -2299.997003 Eh
Sum of electronic and thermal Enthalpies -2299.996059 Eh
Sum of electronic and thermal Free Energies -2300.052508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7116 0.0000 0.0000 3.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7892 -123.0586 -123.7471 0.0004 0.0000 0.0146

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