GENERAL INFO

Title: 000290529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3Cl4NO2
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: -2313.06902905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6648 2.0341 -0.0137 2.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5376 -103.9108 -108.3214 2.4823 1.8131 0.0982

JOB |

Energies

Energy Value Units
SCF Done: -2313.06901415 Eh
Zero-point correction 0.091076 Eh
Thermal correction to Energy 0.104486 Eh
Thermal correction to Enthalpy 0.105430 Eh
Thermal correction to Gibbs Free Energy 0.049054 Eh
Sum of electronic and zero-point Energies -2312.977938 Eh
Sum of electronic and thermal Energies -2312.964529 Eh
Sum of electronic and thermal Enthalpies -2312.963584 Eh
Sum of electronic and thermal Free Energies -2313.019960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1510 -2.3593 0.1291 2.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4202 -104.0020 -108.4539 -1.1139 -1.1665 -0.6022

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