GENERAL INFO

Title: 000137777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 1 N 1 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: -971.746707740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1236 -2.3501 -0.0037 6.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0824 -73.3780 -75.6823 4.3707 0.0103 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -971.746719734 Eh
Zero-point correction 0.101778 Eh
Thermal correction to Energy 0.111379 Eh
Thermal correction to Enthalpy 0.112323 Eh
Thermal correction to Gibbs Free Energy 0.066118 Eh
Sum of electronic and zero-point Energies -971.644942 Eh
Sum of electronic and thermal Energies -971.635341 Eh
Sum of electronic and thermal Enthalpies -971.634397 Eh
Sum of electronic and thermal Free Energies -971.680601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9039 -4.3559 -0.0026 6.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9427 -78.6114 -75.6821 4.6446 0.0078 -0.0090

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