GENERAL INFO

Title: 000115024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108864
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: -2222.83704244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9602 -1.8865 -0.0006 2.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6832 -101.3680 -110.4374 -8.7314 -0.0013 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -2222.83705387 Eh
Zero-point correction 0.106238 Eh
Thermal correction to Energy 0.118440 Eh
Thermal correction to Enthalpy 0.119384 Eh
Thermal correction to Gibbs Free Energy 0.065908 Eh
Sum of electronic and zero-point Energies -2222.730816 Eh
Sum of electronic and thermal Energies -2222.718614 Eh
Sum of electronic and thermal Enthalpies -2222.717670 Eh
Sum of electronic and thermal Free Energies -2222.771146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3783 2.0828 0.0006 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8108 -96.0671 -110.4376 5.5772 0.0006 0.0032

Report data Creative Commons License
This HTML file Creative Commons License