GENERAL INFO

Title: 000193509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 F 3 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: -699.329449968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4834 1.9635 2.3368 3.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9771 -62.1225 -62.3895 -1.0000 2.8105 -2.2195

JOB |

Energies

Energy Value Units
SCF Done: -699.329383330 Eh
Zero-point correction 0.135973 Eh
Thermal correction to Energy 0.148101 Eh
Thermal correction to Enthalpy 0.149046 Eh
Thermal correction to Gibbs Free Energy 0.097342 Eh
Sum of electronic and zero-point Energies -699.193410 Eh
Sum of electronic and thermal Energies -699.181282 Eh
Sum of electronic and thermal Enthalpies -699.180338 Eh
Sum of electronic and thermal Free Energies -699.232041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5002 1.7556 2.4866 3.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6546 -61.6721 -62.9470 -1.3106 2.9272 -1.9963

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