GENERAL INFO

Title: 000134207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 14 N 2 O 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: -1887.86412531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1660 0.6295 4.0793 4.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9136 -152.6191 -133.5648 -1.5870 1.9808 -3.0657

JOB |

Energies

Energy Value Units
SCF Done: -1887.86399582 Eh
Zero-point correction 0.138396 Eh
Thermal correction to Energy 0.163492 Eh
Thermal correction to Enthalpy 0.164436 Eh
Thermal correction to Gibbs Free Energy 0.079981 Eh
Sum of electronic and zero-point Energies -1887.725600 Eh
Sum of electronic and thermal Energies -1887.700504 Eh
Sum of electronic and thermal Enthalpies -1887.699560 Eh
Sum of electronic and thermal Free Energies -1887.784015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1673 0.0844 4.1264 4.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0117 -150.9747 -134.8982 -2.1239 -1.5867 6.4296

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