GENERAL INFO

Title: 000099446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 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: -1375.42518204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1328 1.3221 -0.0100 1.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2735 -84.1256 -92.8888 8.4162 -0.3370 -0.2202

JOB |

Energies

Energy Value Units
SCF Done: -1375.42522169 Eh
Zero-point correction 0.130609 Eh
Thermal correction to Energy 0.141413 Eh
Thermal correction to Enthalpy 0.142357 Eh
Thermal correction to Gibbs Free Energy 0.093652 Eh
Sum of electronic and zero-point Energies -1375.294613 Eh
Sum of electronic and thermal Energies -1375.283808 Eh
Sum of electronic and thermal Enthalpies -1375.282864 Eh
Sum of electronic and thermal Free Energies -1375.331570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0398 -1.3280 0.0027 1.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5885 -81.0560 -92.8966 8.9106 -0.0069 -0.0037

Report data Creative Commons License
This HTML file Creative Commons License