GENERAL INFO

Title: 000145668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 3 N 1 O 1
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: -1665.48029812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7845 0.1365 2.4402 3.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5091 -72.8353 -73.4943 3.9970 -1.1400 1.9672

JOB |

Energies

Energy Value Units
SCF Done: -1665.48030426 Eh
Zero-point correction 0.098227 Eh
Thermal correction to Energy 0.108609 Eh
Thermal correction to Enthalpy 0.109554 Eh
Thermal correction to Gibbs Free Energy 0.061182 Eh
Sum of electronic and zero-point Energies -1665.382077 Eh
Sum of electronic and thermal Energies -1665.371695 Eh
Sum of electronic and thermal Enthalpies -1665.370751 Eh
Sum of electronic and thermal Free Energies -1665.419122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7391 -0.0305 -2.4763 3.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8182 -73.1130 -73.2311 -3.8610 2.1271 2.2019

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