GENERAL INFO

Title: 000087593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 F 1 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: -1033.99572536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4459 0.3001 -0.0411 4.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1743 -71.3283 -75.3016 -6.8255 0.4544 -1.8548

JOB |

Energies

Energy Value Units
SCF Done: -1033.99571193 Eh
Zero-point correction 0.108941 Eh
Thermal correction to Energy 0.120031 Eh
Thermal correction to Enthalpy 0.120975 Eh
Thermal correction to Gibbs Free Energy 0.070670 Eh
Sum of electronic and zero-point Energies -1033.886770 Eh
Sum of electronic and thermal Energies -1033.875681 Eh
Sum of electronic and thermal Enthalpies -1033.874737 Eh
Sum of electronic and thermal Free Energies -1033.925042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4181 -0.5795 -0.0013 4.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3958 -74.8866 -75.2455 10.2423 1.1422 1.6656

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