GENERAL INFO

Title: 000236566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4FNO2
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: -611.574174659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4213 -4.8653 0.0013 5.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9590 -60.4164 -67.6198 2.5018 -0.0049 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -611.574175000 Eh
Zero-point correction 0.104237 Eh
Thermal correction to Energy 0.113225 Eh
Thermal correction to Enthalpy 0.114169 Eh
Thermal correction to Gibbs Free Energy 0.069854 Eh
Sum of electronic and zero-point Energies -611.469938 Eh
Sum of electronic and thermal Energies -611.460950 Eh
Sum of electronic and thermal Enthalpies -611.460006 Eh
Sum of electronic and thermal Free Energies -611.504321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3044 -4.9454 0.0013 5.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9934 -60.5040 -67.6197 3.2423 -0.0048 0.0026

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