GENERAL INFO

Title: 000030899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -3028.58535895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3767 -0.0001 -3.2231 3.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0501 -120.5605 -112.1329 -0.0025 2.1377 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -3028.58533531 Eh
Zero-point correction 0.092346 Eh
Thermal correction to Energy 0.105500 Eh
Thermal correction to Enthalpy 0.106444 Eh
Thermal correction to Gibbs Free Energy 0.051606 Eh
Sum of electronic and zero-point Energies -3028.492990 Eh
Sum of electronic and thermal Energies -3028.479836 Eh
Sum of electronic and thermal Enthalpies -3028.478892 Eh
Sum of electronic and thermal Free Energies -3028.533729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4781 0.0001 -3.2098 3.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1718 -120.5608 -110.8447 0.0007 1.8355 0.0006

Report data Creative Commons License
This HTML file Creative Commons License