GENERAL INFO

Title: 000219909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Cl4NO2
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: -2278.60913854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8532 -1.2277 -0.9651 1.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6930 -101.3958 -113.9244 -5.8526 1.6028 4.0403

JOB |

Energies

Energy Value Units
SCF Done: -2278.60913248 Eh
Zero-point correction 0.150572 Eh
Thermal correction to Energy 0.166337 Eh
Thermal correction to Enthalpy 0.167281 Eh
Thermal correction to Gibbs Free Energy 0.105149 Eh
Sum of electronic and zero-point Energies -2278.458561 Eh
Sum of electronic and thermal Energies -2278.442796 Eh
Sum of electronic and thermal Enthalpies -2278.441852 Eh
Sum of electronic and thermal Free Energies -2278.503983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1283 -0.1822 -1.3640 1.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8614 -115.9089 -99.4663 -0.5392 4.7150 -1.7374

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