GENERAL INFO

Title: 000226045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClNO2
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: -1049.04010346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4850 -3.1703 -0.1280 5.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4285 -89.4110 -89.2010 0.1661 0.0549 -0.0366

JOB |

Energies

Energy Value Units
SCF Done: -1049.04010914 Eh
Zero-point correction 0.132327 Eh
Thermal correction to Energy 0.142791 Eh
Thermal correction to Enthalpy 0.143735 Eh
Thermal correction to Gibbs Free Energy 0.095597 Eh
Sum of electronic and zero-point Energies -1048.907782 Eh
Sum of electronic and thermal Energies -1048.897318 Eh
Sum of electronic and thermal Enthalpies -1048.896374 Eh
Sum of electronic and thermal Free Energies -1048.944512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0341 -3.7292 -0.0002 5.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4555 -90.2948 -89.1982 1.2491 0.0020 -0.0044

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