GENERAL INFO

Title: 000241331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4ClNO2
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: -971.794431119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5223 -1.9004 0.0004 4.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7776 -66.1937 -75.6891 5.3010 -0.0017 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -971.794419580 Eh
Zero-point correction 0.103015 Eh
Thermal correction to Energy 0.112373 Eh
Thermal correction to Enthalpy 0.113317 Eh
Thermal correction to Gibbs Free Energy 0.067720 Eh
Sum of electronic and zero-point Energies -971.691404 Eh
Sum of electronic and thermal Energies -971.682047 Eh
Sum of electronic and thermal Enthalpies -971.681102 Eh
Sum of electronic and thermal Free Energies -971.726700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6051 -1.6890 0.0004 4.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9031 -65.9894 -75.6890 4.8427 -0.0018 -0.0002

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