GENERAL INFO

Title: 000114907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90035
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: -2222.83666642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1338 1.2655 -0.0002 2.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9805 -104.2867 -110.4568 -7.2752 -0.0011 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -2222.83671927 Eh
Zero-point correction 0.106152 Eh
Thermal correction to Energy 0.118344 Eh
Thermal correction to Enthalpy 0.119288 Eh
Thermal correction to Gibbs Free Energy 0.065705 Eh
Sum of electronic and zero-point Energies -2222.730567 Eh
Sum of electronic and thermal Energies -2222.718375 Eh
Sum of electronic and thermal Enthalpies -2222.717431 Eh
Sum of electronic and thermal Free Energies -2222.771015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3903 -0.6624 0.0002 2.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1859 -100.6297 -110.4584 5.4939 0.0007 0.0016

Report data Creative Commons License
This HTML file Creative Commons License