GENERAL INFO

Title: 000228280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Cl3NO2
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: -1817.98660813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3138 1.3818 0.7138 2.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2886 -91.5329 -89.6431 -4.9903 -0.2389 -0.3699

JOB |

Energies

Energy Value Units
SCF Done: -1817.98664123 Eh
Zero-point correction 0.140033 Eh
Thermal correction to Energy 0.152322 Eh
Thermal correction to Enthalpy 0.153266 Eh
Thermal correction to Gibbs Free Energy 0.100258 Eh
Sum of electronic and zero-point Energies -1817.846608 Eh
Sum of electronic and thermal Energies -1817.834319 Eh
Sum of electronic and thermal Enthalpies -1817.833375 Eh
Sum of electronic and thermal Free Energies -1817.886384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2270 -1.5491 0.6426 2.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2027 -92.7321 -89.5495 -5.0573 -0.5561 0.2352

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