GENERAL INFO

Title: 000037164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 F 1 N 1 O 2
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: -422.486439477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8336 0.7334 -2.2338 2.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1022 -38.5304 -42.2870 -3.0728 0.0017 -0.6652

JOB |

Energies

Energy Value Units
SCF Done: -422.486422358 Eh
Zero-point correction 0.097335 Eh
Thermal correction to Energy 0.105072 Eh
Thermal correction to Enthalpy 0.106017 Eh
Thermal correction to Gibbs Free Energy 0.064821 Eh
Sum of electronic and zero-point Energies -422.389088 Eh
Sum of electronic and thermal Energies -422.381350 Eh
Sum of electronic and thermal Enthalpies -422.380406 Eh
Sum of electronic and thermal Free Energies -422.421601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9513 -0.6768 -2.2045 2.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6186 -39.0306 -42.2177 -3.2253 -0.0269 0.5064

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