GENERAL INFO

Title: 000055980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1745.20081223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4157 -3.1748 -1.4199 3.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0157 -95.5962 -86.4831 13.4427 0.9543 0.0919

JOB |

Energies

Energy Value Units
SCF Done: -1745.20085786 Eh
Zero-point correction 0.179063 Eh
Thermal correction to Energy 0.193049 Eh
Thermal correction to Enthalpy 0.193994 Eh
Thermal correction to Gibbs Free Energy 0.133937 Eh
Sum of electronic and zero-point Energies -1745.021794 Eh
Sum of electronic and thermal Energies -1745.007809 Eh
Sum of electronic and thermal Enthalpies -1745.006864 Eh
Sum of electronic and thermal Free Energies -1745.066921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8248 -3.1032 1.3990 3.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7540 -85.9046 -86.2859 -7.9712 0.4599 -0.9725

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