GENERAL INFO

Title: 000090471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 4 N 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: -2258.47559275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.0013 0.0006 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2286 -114.5102 -105.0664 0.1611 4.4705 -0.2272

JOB |

Energies

Energy Value Units
SCF Done: -2258.47564290 Eh
Zero-point correction 0.149132 Eh
Thermal correction to Energy 0.164660 Eh
Thermal correction to Enthalpy 0.165604 Eh
Thermal correction to Gibbs Free Energy 0.104209 Eh
Sum of electronic and zero-point Energies -2258.326511 Eh
Sum of electronic and thermal Energies -2258.310983 Eh
Sum of electronic and thermal Enthalpies -2258.310039 Eh
Sum of electronic and thermal Free Energies -2258.371434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 0.0005 -0.0006 0.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7521 -115.2851 -104.7638 -1.3874 -3.8013 -1.2845

Report data Creative Commons License
This HTML file Creative Commons License