GENERAL INFO

Title: 000079596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 O 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: -1048.03099426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0336 -5.8317 0.0002 7.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8517 -85.3196 -80.5471 -5.0610 -0.0069 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1048.03100861 Eh
Zero-point correction 0.126276 Eh
Thermal correction to Energy 0.137368 Eh
Thermal correction to Enthalpy 0.138312 Eh
Thermal correction to Gibbs Free Energy 0.088223 Eh
Sum of electronic and zero-point Energies -1047.904733 Eh
Sum of electronic and thermal Energies -1047.893640 Eh
Sum of electronic and thermal Enthalpies -1047.892696 Eh
Sum of electronic and thermal Free Energies -1047.942786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2934 -6.2795 0.0002 7.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3848 -85.8019 -80.5476 -5.7382 -0.0077 -0.0015

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