GENERAL INFO

Title: 000078003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53462
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: -2022.08928480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5825 2.9847 -0.4810 4.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9782 -109.3239 -112.1508 -2.3769 0.5658 -0.4060

JOB |

Energies

Energy Value Units
SCF Done: -2022.08924809 Eh
Zero-point correction 0.125114 Eh
Thermal correction to Energy 0.140260 Eh
Thermal correction to Enthalpy 0.141204 Eh
Thermal correction to Gibbs Free Energy 0.079165 Eh
Sum of electronic and zero-point Energies -2021.964134 Eh
Sum of electronic and thermal Energies -2021.948988 Eh
Sum of electronic and thermal Enthalpies -2021.948044 Eh
Sum of electronic and thermal Free Energies -2022.010083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6382 2.9519 -0.1510 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1929 -109.7616 -112.1914 -0.3442 -0.0130 -0.1956

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