GENERAL INFO

Title: 000114731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90077
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: -2222.85150487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3453 1.5793 -0.0001 1.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2681 -107.0176 -110.3628 1.6516 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2222.85152264 Eh
Zero-point correction 0.106413 Eh
Thermal correction to Energy 0.118604 Eh
Thermal correction to Enthalpy 0.119548 Eh
Thermal correction to Gibbs Free Energy 0.066478 Eh
Sum of electronic and zero-point Energies -2222.745110 Eh
Sum of electronic and thermal Energies -2222.732919 Eh
Sum of electronic and thermal Enthalpies -2222.731975 Eh
Sum of electronic and thermal Free Energies -2222.785045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2945 1.5893 0.0001 1.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3018 -106.3665 -110.3626 -1.8489 0.0001 0.0002

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