GENERAL INFO

Title: 000069554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 F 5 N 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: -859.044036912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3405 0.0015 3.3357 3.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2625 -85.1624 -75.3281 -0.0028 -9.8560 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -859.044043062 Eh
Zero-point correction 0.083441 Eh
Thermal correction to Energy 0.095868 Eh
Thermal correction to Enthalpy 0.096813 Eh
Thermal correction to Gibbs Free Energy 0.043322 Eh
Sum of electronic and zero-point Energies -858.960602 Eh
Sum of electronic and thermal Energies -858.948175 Eh
Sum of electronic and thermal Enthalpies -858.947231 Eh
Sum of electronic and thermal Free Energies -859.000721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2234 0.0010 -3.3456 3.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5917 -85.1625 -76.1630 0.0040 -10.6920 -0.0003

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