GENERAL INFO

Title: 000015965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 N 2 O 2
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: -1869.71934254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5259 -3.5298 -0.7384 3.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4909 -88.9021 -96.7095 -14.2038 4.2692 1.4829

JOB |

Energies

Energy Value Units
SCF Done: -1869.71934517 Eh
Zero-point correction 0.087929 Eh
Thermal correction to Energy 0.100422 Eh
Thermal correction to Enthalpy 0.101367 Eh
Thermal correction to Gibbs Free Energy 0.047238 Eh
Sum of electronic and zero-point Energies -1869.631416 Eh
Sum of electronic and thermal Energies -1869.618923 Eh
Sum of electronic and thermal Enthalpies -1869.617979 Eh
Sum of electronic and thermal Free Energies -1869.672108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4258 3.7965 -0.8589 3.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4350 -82.0165 -96.8923 -10.6423 -4.4375 -0.5354

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