GENERAL INFO

Title: 000280483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl6
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: -3259.31770499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8050 0.6675 -1.1220 4.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2258 -149.5767 -160.6051 1.3046 -0.4575 1.7923

JOB |

Energies

Energy Value Units
SCF Done: -3259.31772708 Eh
Zero-point correction 0.171192 Eh
Thermal correction to Energy 0.189168 Eh
Thermal correction to Enthalpy 0.190112 Eh
Thermal correction to Gibbs Free Energy 0.124057 Eh
Sum of electronic and zero-point Energies -3259.146535 Eh
Sum of electronic and thermal Energies -3259.128559 Eh
Sum of electronic and thermal Enthalpies -3259.127615 Eh
Sum of electronic and thermal Free Energies -3259.193670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7630 -0.9902 1.0198 4.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7292 -150.1446 -159.5647 -2.7107 1.3579 3.3134

Report data Creative Commons License
This HTML file Creative Commons License