GENERAL INFO

Title: 000026200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 4 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: -2387.47127650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3996 0.8301 0.0395 4.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7686 -125.7458 -126.1164 -2.3449 0.2070 0.1374

JOB |

Energies

Energy Value Units
SCF Done: -2387.47124021 Eh
Zero-point correction 0.130849 Eh
Thermal correction to Energy 0.146153 Eh
Thermal correction to Enthalpy 0.147097 Eh
Thermal correction to Gibbs Free Energy 0.084063 Eh
Sum of electronic and zero-point Energies -2387.340391 Eh
Sum of electronic and thermal Energies -2387.325087 Eh
Sum of electronic and thermal Enthalpies -2387.324143 Eh
Sum of electronic and thermal Free Energies -2387.387177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2847 -1.2989 -0.0326 4.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1276 -125.1451 -126.0779 4.3438 -0.1521 0.1047

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