GENERAL INFO

Title: 000055006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 5
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: -2606.06115605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9624 0.0216 -0.0799 1.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6741 -112.2259 -109.0531 0.0831 -0.4289 1.4764

JOB |

Energies

Energy Value Units
SCF Done: -2606.06117110 Eh
Zero-point correction 0.083067 Eh
Thermal correction to Energy 0.096198 Eh
Thermal correction to Enthalpy 0.097142 Eh
Thermal correction to Gibbs Free Energy 0.041711 Eh
Sum of electronic and zero-point Energies -2605.978104 Eh
Sum of electronic and thermal Energies -2605.964973 Eh
Sum of electronic and thermal Enthalpies -2605.964029 Eh
Sum of electronic and thermal Free Energies -2606.019460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4733 1.2978 0.0719 1.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8597 -107.3428 -109.4933 -5.1372 -1.5149 -1.1170

Report data Creative Commons License
This HTML file Creative Commons License