GENERAL INFO

Title: 000032694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 3 N 4
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: -2061.89732775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3279 -5.3183 0.2569 5.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1957 -117.0869 -134.1861 -13.9133 0.3652 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -2061.89727338 Eh
Zero-point correction 0.211972 Eh
Thermal correction to Energy 0.228291 Eh
Thermal correction to Enthalpy 0.229235 Eh
Thermal correction to Gibbs Free Energy 0.166669 Eh
Sum of electronic and zero-point Energies -2061.685302 Eh
Sum of electronic and thermal Energies -2061.668982 Eh
Sum of electronic and thermal Enthalpies -2061.668038 Eh
Sum of electronic and thermal Free Energies -2061.730604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5842 4.8412 0.0017 5.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3877 -108.4793 -134.1605 7.9608 -0.0143 0.0619

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