GENERAL INFO

Title: 000037926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 6 O 1
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: -3332.09734179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.1756 0.0008 0.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9451 -160.5567 -155.7961 0.0003 0.0007 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -3332.09734180 Eh
Zero-point correction 0.130899 Eh
Thermal correction to Energy 0.149084 Eh
Thermal correction to Enthalpy 0.150028 Eh
Thermal correction to Gibbs Free Energy 0.082343 Eh
Sum of electronic and zero-point Energies -3331.966443 Eh
Sum of electronic and thermal Energies -3331.948258 Eh
Sum of electronic and thermal Enthalpies -3331.947314 Eh
Sum of electronic and thermal Free Energies -3332.014999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.1756 0.0008 0.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9451 -160.5902 -155.7961 0.0001 -0.0007 -0.0039

Report data Creative Commons License
This HTML file Creative Commons License