GENERAL INFO

Title: 000252828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3ClN2O
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: -798.477406432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3562 -1.4267 -0.0001 1.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8671 -44.9037 -53.1994 -3.1914 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -798.477387876 Eh
Zero-point correction 0.069552 Eh
Thermal correction to Energy 0.076073 Eh
Thermal correction to Enthalpy 0.077017 Eh
Thermal correction to Gibbs Free Energy 0.038179 Eh
Sum of electronic and zero-point Energies -798.407836 Eh
Sum of electronic and thermal Energies -798.401315 Eh
Sum of electronic and thermal Enthalpies -798.400371 Eh
Sum of electronic and thermal Free Energies -798.439209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3898 1.3939 -0.0001 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8591 -45.0249 -53.1994 -3.1539 -0.0006 0.0001

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