GENERAL INFO

Title: 000090065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 N 2 O 3
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: -2022.09077352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3237 -3.0233 0.0010 4.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9071 -120.1521 -112.5323 12.4922 0.0204 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -2022.09078028 Eh
Zero-point correction 0.124941 Eh
Thermal correction to Energy 0.139866 Eh
Thermal correction to Enthalpy 0.140810 Eh
Thermal correction to Gibbs Free Energy 0.079294 Eh
Sum of electronic and zero-point Energies -2021.965839 Eh
Sum of electronic and thermal Energies -2021.950914 Eh
Sum of electronic and thermal Enthalpies -2021.949970 Eh
Sum of electronic and thermal Free Energies -2022.011486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4050 2.9317 -0.0010 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3046 -120.1038 -112.5327 -14.6800 -0.0187 0.0123

Report data Creative Commons License
This HTML file Creative Commons License