GENERAL INFO

Title: 000249360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10F3N5
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: -1073.40107163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8239 -3.6866 0.0634 6.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0383 -132.8015 -115.4043 -9.0244 0.1422 0.2555

JOB |

Energies

Energy Value Units
SCF Done: -1073.40107535 Eh
Zero-point correction 0.219305 Eh
Thermal correction to Energy 0.234908 Eh
Thermal correction to Enthalpy 0.235853 Eh
Thermal correction to Gibbs Free Energy 0.174628 Eh
Sum of electronic and zero-point Energies -1073.181771 Eh
Sum of electronic and thermal Energies -1073.166167 Eh
Sum of electronic and thermal Enthalpies -1073.165223 Eh
Sum of electronic and thermal Free Energies -1073.226447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9198 3.5310 0.0001 6.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5754 -131.7556 -115.4005 8.8399 -0.0098 -0.0077

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