GENERAL INFO

Title: 000142157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 O 1
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: -897.837238654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0359 -0.5942 -0.0327 1.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3636 -60.3576 -71.7400 2.1328 0.1503 0.5621

JOB |

Energies

Energy Value Units
SCF Done: -897.837237983 Eh
Zero-point correction 0.118724 Eh
Thermal correction to Energy 0.128353 Eh
Thermal correction to Enthalpy 0.129297 Eh
Thermal correction to Gibbs Free Energy 0.082861 Eh
Sum of electronic and zero-point Energies -897.718514 Eh
Sum of electronic and thermal Energies -897.708885 Eh
Sum of electronic and thermal Enthalpies -897.707941 Eh
Sum of electronic and thermal Free Energies -897.754377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0330 0.6002 0.0037 1.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1491 -60.4025 -71.7673 -2.5682 -0.0003 0.0141

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