GENERAL INFO

Title: 000262947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4F5NO
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: -935.438007392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0720 0.0292 3.7240 6.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0466 -93.7386 -82.9135 -0.1359 -6.5995 0.0865

JOB |

Energies

Energy Value Units
SCF Done: -935.438007835 Eh
Zero-point correction 0.111409 Eh
Thermal correction to Energy 0.125332 Eh
Thermal correction to Enthalpy 0.126277 Eh
Thermal correction to Gibbs Free Energy 0.067657 Eh
Sum of electronic and zero-point Energies -935.326599 Eh
Sum of electronic and thermal Energies -935.312675 Eh
Sum of electronic and thermal Enthalpies -935.311731 Eh
Sum of electronic and thermal Free Energies -935.370351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1909 0.0037 -3.5564 6.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8239 -93.7395 -83.3457 -0.0113 5.9227 0.0001

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