GENERAL INFO

Title: 000255393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11FN2O2
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: -670.408955910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2040 -4.4518 0.0014 4.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4104 -69.0966 -74.8830 -3.4425 0.0076 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -670.408944173 Eh
Zero-point correction 0.185016 Eh
Thermal correction to Energy 0.198397 Eh
Thermal correction to Enthalpy 0.199341 Eh
Thermal correction to Gibbs Free Energy 0.144226 Eh
Sum of electronic and zero-point Energies -670.223929 Eh
Sum of electronic and thermal Energies -670.210547 Eh
Sum of electronic and thermal Enthalpies -670.209603 Eh
Sum of electronic and thermal Free Energies -670.264718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0664 4.4558 0.0000 4.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6125 -70.0938 -74.8827 3.0490 0.0022 -0.0009

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