GENERAL INFO

Title: 000009613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 F 1 N 1 O 1
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: -424.636543539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2325 0.6820 0.0199 1.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0242 -44.1177 -45.0896 10.4142 -2.5596 -0.2156

JOB |

Energies

Energy Value Units
SCF Done: -424.636561196 Eh
Zero-point correction 0.126478 Eh
Thermal correction to Energy 0.135562 Eh
Thermal correction to Enthalpy 0.136506 Eh
Thermal correction to Gibbs Free Energy 0.090633 Eh
Sum of electronic and zero-point Energies -424.510083 Eh
Sum of electronic and thermal Energies -424.501000 Eh
Sum of electronic and thermal Enthalpies -424.500055 Eh
Sum of electronic and thermal Free Energies -424.545928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2613 0.6247 0.0608 1.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3826 -43.1431 -45.0618 9.3358 -1.8366 -0.3726

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