GENERAL INFO

Title: 000127110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -499.771509243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7961 2.0829 1.6152 3.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2548 -54.9735 -56.3504 7.5635 -1.0895 4.6923

JOB |

Energies

Energy Value Units
SCF Done: -499.771529691 Eh
Zero-point correction 0.129851 Eh
Thermal correction to Energy 0.139962 Eh
Thermal correction to Enthalpy 0.140906 Eh
Thermal correction to Gibbs Free Energy 0.093396 Eh
Sum of electronic and zero-point Energies -499.641678 Eh
Sum of electronic and thermal Energies -499.631568 Eh
Sum of electronic and thermal Enthalpies -499.630624 Eh
Sum of electronic and thermal Free Energies -499.678133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8627 -1.6769 -1.9722 3.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3134 -57.0813 -54.6543 -7.4181 -0.0042 4.3235

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