GENERAL INFO

Title: 000223088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4ClFN2O2
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: -1050.03672493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6654 -2.8958 -0.0003 8.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2647 -74.2630 -75.5926 5.5111 0.0015 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1050.03670146 Eh
Zero-point correction 0.098602 Eh
Thermal correction to Energy 0.109281 Eh
Thermal correction to Enthalpy 0.110225 Eh
Thermal correction to Gibbs Free Energy 0.060626 Eh
Sum of electronic and zero-point Energies -1049.938100 Eh
Sum of electronic and thermal Energies -1049.927420 Eh
Sum of electronic and thermal Enthalpies -1049.926476 Eh
Sum of electronic and thermal Free Energies -1049.976075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1328 -4.0330 0.0003 8.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8257 -74.2482 -75.5919 -4.3900 0.0019 0.0020

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