GENERAL INFO

Title: 000273072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl4NO3
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: -2426.26526249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9193 1.9633 -2.1305 3.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3861 -119.9446 -121.3681 -4.5968 3.6430 8.8045

JOB |

Energies

Energy Value Units
SCF Done: -2426.26527256 Eh
Zero-point correction 0.099433 Eh
Thermal correction to Energy 0.115309 Eh
Thermal correction to Enthalpy 0.116254 Eh
Thermal correction to Gibbs Free Energy 0.054224 Eh
Sum of electronic and zero-point Energies -2426.165840 Eh
Sum of electronic and thermal Energies -2426.149963 Eh
Sum of electronic and thermal Enthalpies -2426.149019 Eh
Sum of electronic and thermal Free Energies -2426.211049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0307 -1.9280 -2.0583 3.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0361 -119.3111 -122.2649 -5.1150 -3.9679 -8.9457

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