GENERAL INFO

Title: 000084225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 3 N 3
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: -1773.48262459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1167 5.5466 -0.0017 6.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6563 -82.3721 -89.3234 -2.0031 0.0027 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1773.48264387 Eh
Zero-point correction 0.073046 Eh
Thermal correction to Energy 0.084269 Eh
Thermal correction to Enthalpy 0.085214 Eh
Thermal correction to Gibbs Free Energy 0.034834 Eh
Sum of electronic and zero-point Energies -1773.409598 Eh
Sum of electronic and thermal Energies -1773.398375 Eh
Sum of electronic and thermal Enthalpies -1773.397430 Eh
Sum of electronic and thermal Free Energies -1773.447810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6475 -6.7079 0.0004 6.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2595 -86.4059 -89.3234 7.9655 -0.0020 0.0014

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