GENERAL INFO

Title: 000164718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 3 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: -1611.46403923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5420 -0.4304 2.0979 3.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0192 -75.4003 -67.8979 2.7760 0.8613 0.3766

JOB |

Energies

Energy Value Units
SCF Done: -1611.46400288 Eh
Zero-point correction 0.106289 Eh
Thermal correction to Energy 0.116525 Eh
Thermal correction to Enthalpy 0.117470 Eh
Thermal correction to Gibbs Free Energy 0.068257 Eh
Sum of electronic and zero-point Energies -1611.357714 Eh
Sum of electronic and thermal Energies -1611.347477 Eh
Sum of electronic and thermal Enthalpies -1611.346533 Eh
Sum of electronic and thermal Free Energies -1611.395746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4264 -1.0986 -1.9889 3.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0068 -73.5425 -67.8024 -5.7797 0.5517 0.1837

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