GENERAL INFO

Title: 000104606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 1 F 2 N 1 O 2
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: -1093.89347622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3864 0.3956 -0.0017 1.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4475 -74.0343 -71.8480 2.4036 0.0046 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1093.89350829 Eh
Zero-point correction 0.073772 Eh
Thermal correction to Energy 0.083889 Eh
Thermal correction to Enthalpy 0.084833 Eh
Thermal correction to Gibbs Free Energy 0.036974 Eh
Sum of electronic and zero-point Energies -1093.819736 Eh
Sum of electronic and thermal Energies -1093.809619 Eh
Sum of electronic and thermal Enthalpies -1093.808675 Eh
Sum of electronic and thermal Free Energies -1093.856534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4388 -0.0896 0.0017 1.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3455 -75.9137 -71.8492 -5.7576 -0.0048 -0.0009

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