GENERAL INFO

Title: 000295452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11FN2O2
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: -708.510321011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2230 -1.4511 1.2817 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0872 -81.1625 -84.0285 -2.3566 10.3342 -2.8234

JOB |

Energies

Energy Value Units
SCF Done: -708.510296735 Eh
Zero-point correction 0.193379 Eh
Thermal correction to Energy 0.207142 Eh
Thermal correction to Enthalpy 0.208086 Eh
Thermal correction to Gibbs Free Energy 0.151226 Eh
Sum of electronic and zero-point Energies -708.316918 Eh
Sum of electronic and thermal Energies -708.303155 Eh
Sum of electronic and thermal Enthalpies -708.302211 Eh
Sum of electronic and thermal Free Energies -708.359071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2334 1.5823 -1.1042 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8241 -80.7102 -84.4078 3.2209 -9.8203 -2.4510

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