GENERAL INFO

Title: 000255394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2ClFN2O
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: -897.654162363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2183 -0.1378 0.0003 2.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4660 -56.6113 -56.6869 9.7622 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -897.654152613 Eh
Zero-point correction 0.061455 Eh
Thermal correction to Energy 0.068860 Eh
Thermal correction to Enthalpy 0.069804 Eh
Thermal correction to Gibbs Free Energy 0.028718 Eh
Sum of electronic and zero-point Energies -897.592698 Eh
Sum of electronic and thermal Energies -897.585293 Eh
Sum of electronic and thermal Enthalpies -897.584349 Eh
Sum of electronic and thermal Free Energies -897.625435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1950 -0.3490 0.0003 2.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1351 -58.5352 -56.6865 10.6451 0.0001 0.0003

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