GENERAL INFO

Title: 000009830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 F 3 N 1 O 1
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: -1196.52786799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7586 2.9893 0.0065 3.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6130 -81.2225 -88.9756 -2.4427 -0.0095 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1196.52787022 Eh
Zero-point correction 0.118573 Eh
Thermal correction to Energy 0.131138 Eh
Thermal correction to Enthalpy 0.132082 Eh
Thermal correction to Gibbs Free Energy 0.077088 Eh
Sum of electronic and zero-point Energies -1196.409297 Eh
Sum of electronic and thermal Energies -1196.396732 Eh
Sum of electronic and thermal Enthalpies -1196.395788 Eh
Sum of electronic and thermal Free Energies -1196.450783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6950 3.0258 -0.0087 3.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3712 -81.3795 -88.9754 3.6847 -0.0133 0.0038

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