GENERAL INFO

Title: 000077559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -2108.67603183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0434 -0.0621 -1.9475 1.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4790 -87.8824 -92.1049 -1.4865 5.7042 -3.1676

JOB |

Energies

Energy Value Units
SCF Done: -2108.67605410 Eh
Zero-point correction 0.088578 Eh
Thermal correction to Energy 0.099462 Eh
Thermal correction to Enthalpy 0.100406 Eh
Thermal correction to Gibbs Free Energy 0.049281 Eh
Sum of electronic and zero-point Energies -2108.587476 Eh
Sum of electronic and thermal Energies -2108.576592 Eh
Sum of electronic and thermal Enthalpies -2108.575648 Eh
Sum of electronic and thermal Free Energies -2108.626773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 0.1471 -1.9434 1.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8196 -88.0904 -91.1728 -0.6713 -5.4760 3.5723

Report data Creative Commons License
This HTML file Creative Commons License