GENERAL INFO

Title: 000260858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3ClN2O
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: -950.625644304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7353 -5.0210 0.0523 7.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9670 -75.4934 -75.5857 -3.4902 0.0024 -0.0289

JOB |

Energies

Energy Value Units
SCF Done: -950.625625016 Eh
Zero-point correction 0.088376 Eh
Thermal correction to Energy 0.099032 Eh
Thermal correction to Enthalpy 0.099976 Eh
Thermal correction to Gibbs Free Energy 0.050399 Eh
Sum of electronic and zero-point Energies -950.537249 Eh
Sum of electronic and thermal Energies -950.526593 Eh
Sum of electronic and thermal Enthalpies -950.525649 Eh
Sum of electronic and thermal Free Energies -950.575226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2521 -5.5251 0.0000 7.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3979 -73.7171 -75.5860 0.5811 -0.0018 -0.0006

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