GENERAL INFO

Title: 000289316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9FN2O2
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: -669.172367176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3735 5.5179 -0.0013 6.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4431 -82.1704 -76.2611 -5.9971 -0.0103 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -669.172336595 Eh
Zero-point correction 0.163933 Eh
Thermal correction to Energy 0.175884 Eh
Thermal correction to Enthalpy 0.176828 Eh
Thermal correction to Gibbs Free Energy 0.125333 Eh
Sum of electronic and zero-point Energies -669.008404 Eh
Sum of electronic and thermal Energies -668.996453 Eh
Sum of electronic and thermal Enthalpies -668.995509 Eh
Sum of electronic and thermal Free Energies -669.047003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6189 -5.3602 -0.0056 6.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5168 -82.6410 -76.2613 -5.1567 0.0063 -0.0159

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