GENERAL INFO

Title: 000219769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl2N4
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: -1560.86655186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0441 0.6845 0.0705 0.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8573 -102.4604 -113.3231 2.0558 0.2621 1.0179

JOB |

Energies

Energy Value Units
SCF Done: -1560.86656213 Eh
Zero-point correction 0.151838 Eh
Thermal correction to Energy 0.165021 Eh
Thermal correction to Enthalpy 0.165965 Eh
Thermal correction to Gibbs Free Energy 0.110227 Eh
Sum of electronic and zero-point Energies -1560.714724 Eh
Sum of electronic and thermal Energies -1560.701542 Eh
Sum of electronic and thermal Enthalpies -1560.700597 Eh
Sum of electronic and thermal Free Energies -1560.756335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0136 -0.6897 -0.0042 0.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6246 -102.6291 -113.4167 -3.3116 -0.0266 -0.0351

Report data Creative Commons License
This HTML file Creative Commons License