GENERAL INFO

Title: 000259272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9F2N3
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: -825.567806501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2672 0.0301 0.2586 5.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8003 -101.8924 -94.8988 0.2909 2.6407 0.6751

JOB |

Energies

Energy Value Units
SCF Done: -825.567812019 Eh
Zero-point correction 0.186602 Eh
Thermal correction to Energy 0.201086 Eh
Thermal correction to Enthalpy 0.202030 Eh
Thermal correction to Gibbs Free Energy 0.143810 Eh
Sum of electronic and zero-point Energies -825.381210 Eh
Sum of electronic and thermal Energies -825.366726 Eh
Sum of electronic and thermal Enthalpies -825.365782 Eh
Sum of electronic and thermal Free Energies -825.424002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2671 -0.2645 -0.0021 5.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8117 -94.8530 -101.9571 -2.4426 -0.0186 0.0417

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