GENERAL INFO

Title: 000294965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13FN2O2
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: -899.985419714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7147 -5.3977 -0.5389 7.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0493 -93.0585 -116.3023 4.4063 0.7146 2.0337

JOB |

Energies

Energy Value Units
SCF Done: -899.985386000 Eh
Zero-point correction 0.244545 Eh
Thermal correction to Energy 0.261571 Eh
Thermal correction to Enthalpy 0.262515 Eh
Thermal correction to Gibbs Free Energy 0.197605 Eh
Sum of electronic and zero-point Energies -899.740841 Eh
Sum of electronic and thermal Energies -899.723815 Eh
Sum of electronic and thermal Enthalpies -899.722871 Eh
Sum of electronic and thermal Free Energies -899.787781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9269 5.2327 -0.0060 7.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8537 -93.6137 -116.4935 5.4535 0.0448 -0.0534

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