GENERAL INFO

Title: 000108612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 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: -1487.58854268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 -3.5175 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1322 -89.5465 -95.0504 22.4564 -0.0016 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1487.58855441 Eh
Zero-point correction 0.130154 Eh
Thermal correction to Energy 0.143780 Eh
Thermal correction to Enthalpy 0.144725 Eh
Thermal correction to Gibbs Free Energy 0.087379 Eh
Sum of electronic and zero-point Energies -1487.458400 Eh
Sum of electronic and thermal Energies -1487.444774 Eh
Sum of electronic and thermal Enthalpies -1487.443830 Eh
Sum of electronic and thermal Free Energies -1487.501175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -3.5175 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0718 -91.6062 -95.7548 23.2905 -0.0016 -0.0003

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