GENERAL INFO

Title: 000288302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12FN3O2
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: -1030.15738195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9830 -2.7966 -0.2292 3.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7965 -143.2725 -124.5950 -0.3814 -3.1830 -4.5859

JOB |

Energies

Energy Value Units
SCF Done: -1030.15739904 Eh
Zero-point correction 0.246853 Eh
Thermal correction to Energy 0.266021 Eh
Thermal correction to Enthalpy 0.266965 Eh
Thermal correction to Gibbs Free Energy 0.197267 Eh
Sum of electronic and zero-point Energies -1029.910546 Eh
Sum of electronic and thermal Energies -1029.891378 Eh
Sum of electronic and thermal Enthalpies -1029.890434 Eh
Sum of electronic and thermal Free Energies -1029.960132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9881 -2.7712 0.4172 3.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7232 -142.3087 -125.5839 0.0674 -2.7555 6.0883

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