GENERAL INFO

Title: 000151865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -3065.44236457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1133 -2.3794 -0.0701 2.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6714 -115.6164 -122.7698 1.6651 -0.1383 -0.5191

JOB |

Energies

Energy Value Units
SCF Done: -3065.44236083 Eh
Zero-point correction 0.073893 Eh
Thermal correction to Energy 0.088285 Eh
Thermal correction to Enthalpy 0.089230 Eh
Thermal correction to Gibbs Free Energy 0.028984 Eh
Sum of electronic and zero-point Energies -3065.368467 Eh
Sum of electronic and thermal Energies -3065.354076 Eh
Sum of electronic and thermal Enthalpies -3065.353131 Eh
Sum of electronic and thermal Free Energies -3065.413377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 -2.2633 0.7469 2.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7748 -115.8484 -121.4533 1.4448 -0.6463 -3.0751

Report data Creative Commons License
This HTML file Creative Commons License