GENERAL INFO

Title: 000034968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 6 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: -3440.02164815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9756 2.1629 -0.2677 6.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8235 -167.3490 -169.8007 -3.6713 0.5240 -0.4782

JOB |

Energies

Energy Value Units
SCF Done: -3440.02154112 Eh
Zero-point correction 0.183140 Eh
Thermal correction to Energy 0.204568 Eh
Thermal correction to Enthalpy 0.205512 Eh
Thermal correction to Gibbs Free Energy 0.126958 Eh
Sum of electronic and zero-point Energies -3439.838401 Eh
Sum of electronic and thermal Energies -3439.816973 Eh
Sum of electronic and thermal Enthalpies -3439.816029 Eh
Sum of electronic and thermal Free Energies -3439.894583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8234 -2.5586 0.0582 6.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3058 -165.4555 -169.8630 7.5182 -0.3314 -0.3285

Report data Creative Commons License
This HTML file Creative Commons License