GENERAL INFO

Title: 000195286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 N 4
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: -1600.13072032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6434 3.4671 0.8315 6.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1869 -106.4232 -118.7609 0.5278 0.0093 3.3698

JOB |

Energies

Energy Value Units
SCF Done: -1600.13068558 Eh
Zero-point correction 0.179138 Eh
Thermal correction to Energy 0.194057 Eh
Thermal correction to Enthalpy 0.195001 Eh
Thermal correction to Gibbs Free Energy 0.135781 Eh
Sum of electronic and zero-point Energies -1599.951548 Eh
Sum of electronic and thermal Energies -1599.936629 Eh
Sum of electronic and thermal Enthalpies -1599.935685 Eh
Sum of electronic and thermal Free Energies -1599.994904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4492 -3.8556 0.0052 6.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4181 -104.8521 -119.6241 -2.0797 -0.0395 -0.0748

Report data Creative Commons License
This HTML file Creative Commons License