GENERAL INFO

Title: 000180557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 6
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: -2913.21454530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3380 1.7796 0.0177 2.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7029 -96.5000 -99.2941 3.3087 0.0273 -0.0180

JOB |

Energies

Energy Value Units
SCF Done: -2913.21449770 Eh
Zero-point correction 0.050757 Eh
Thermal correction to Energy 0.062653 Eh
Thermal correction to Enthalpy 0.063597 Eh
Thermal correction to Gibbs Free Energy 0.010415 Eh
Sum of electronic and zero-point Energies -2913.163740 Eh
Sum of electronic and thermal Energies -2913.151845 Eh
Sum of electronic and thermal Enthalpies -2913.150900 Eh
Sum of electronic and thermal Free Energies -2913.204083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4256 1.7100 -0.0121 2.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9726 -95.9287 -99.2941 -2.7972 0.0144 0.0175

Report data Creative Commons License
This HTML file Creative Commons License