GENERAL INFO

Title: 000038255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 6 O 2
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: -3367.95485680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5061 -158.8771 -154.9354 -9.4983 -0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3367.95484361 Eh
Zero-point correction 0.105715 Eh
Thermal correction to Energy 0.123908 Eh
Thermal correction to Enthalpy 0.124852 Eh
Thermal correction to Gibbs Free Energy 0.056912 Eh
Sum of electronic and zero-point Energies -3367.849129 Eh
Sum of electronic and thermal Energies -3367.830935 Eh
Sum of electronic and thermal Enthalpies -3367.829991 Eh
Sum of electronic and thermal Free Energies -3367.897931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4034 -156.9719 -154.9372 -10.1216 -0.0007 0.0003

Report data Creative Commons License
This HTML file Creative Commons License