GENERAL INFO

Title: 000250983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2F6N8
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: -1227.35581992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8983 -1.1693 3.4300 7.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3915 -109.9839 -111.2574 -0.4884 10.2775 -1.8424

JOB |

Energies

Energy Value Units
SCF Done: -1227.35586044 Eh
Zero-point correction 0.104093 Eh
Thermal correction to Energy 0.120178 Eh
Thermal correction to Enthalpy 0.121122 Eh
Thermal correction to Gibbs Free Energy 0.058582 Eh
Sum of electronic and zero-point Energies -1227.251768 Eh
Sum of electronic and thermal Energies -1227.235683 Eh
Sum of electronic and thermal Enthalpies -1227.234738 Eh
Sum of electronic and thermal Free Energies -1227.297278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4460 7.2904 2.7150 7.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1015 -90.3649 -113.2833 -3.4170 -1.1970 8.6172

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