GENERAL INFO

Title: 000032624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 4 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: -2369.06379909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0322 3.8085 -1.6236 5.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4120 -125.5648 -124.0234 -1.4203 -7.4030 -8.4072

JOB |

Energies

Energy Value Units
SCF Done: -2369.06383988 Eh
Zero-point correction 0.180406 Eh
Thermal correction to Energy 0.197116 Eh
Thermal correction to Enthalpy 0.198061 Eh
Thermal correction to Gibbs Free Energy 0.131736 Eh
Sum of electronic and zero-point Energies -2368.883434 Eh
Sum of electronic and thermal Energies -2368.866723 Eh
Sum of electronic and thermal Enthalpies -2368.865779 Eh
Sum of electronic and thermal Free Energies -2368.932104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8296 4.4261 -2.4086 5.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3655 -105.0311 -120.3799 1.8514 -9.3817 4.7483

Report data Creative Commons License
This HTML file Creative Commons License