GENERAL INFO

Title: 000236751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl4NO4
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: -2501.29442815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7222 -2.3080 -1.5692 3.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6937 -129.5096 -126.6054 4.0873 -5.2285 0.6088

JOB |

Energies

Energy Value Units
SCF Done: -2501.29442765 Eh
Zero-point correction 0.101730 Eh
Thermal correction to Energy 0.118398 Eh
Thermal correction to Enthalpy 0.119342 Eh
Thermal correction to Gibbs Free Energy 0.052396 Eh
Sum of electronic and zero-point Energies -2501.192697 Eh
Sum of electronic and thermal Energies -2501.176030 Eh
Sum of electronic and thermal Enthalpies -2501.175086 Eh
Sum of electronic and thermal Free Energies -2501.242032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7606 -2.3635 -1.4112 3.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9746 -130.6631 -126.6838 3.4945 -4.9646 0.7839

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