GENERAL INFO

Title: 000086945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57253
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: -2022.09772427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9593 0.7096 0.0013 2.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5092 -121.2888 -112.9767 11.1713 -0.0020 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -2022.09772977 Eh
Zero-point correction 0.125605 Eh
Thermal correction to Energy 0.139632 Eh
Thermal correction to Enthalpy 0.140577 Eh
Thermal correction to Gibbs Free Energy 0.082503 Eh
Sum of electronic and zero-point Energies -2021.972124 Eh
Sum of electronic and thermal Energies -2021.958097 Eh
Sum of electronic and thermal Enthalpies -2021.957153 Eh
Sum of electronic and thermal Free Energies -2022.015226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9987 -0.5881 -0.0013 2.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8656 -122.7906 -112.9768 -11.2643 0.0018 -0.0024

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