GENERAL INFO

Title: 000207927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 F 5 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: -822.455820642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9079 -2.3985 1.3969 4.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6970 -72.8870 -64.9246 6.0811 0.6799 -2.4716

JOB |

Energies

Energy Value Units
SCF Done: -822.455745558 Eh
Zero-point correction 0.117272 Eh
Thermal correction to Energy 0.128745 Eh
Thermal correction to Enthalpy 0.129689 Eh
Thermal correction to Gibbs Free Energy 0.078868 Eh
Sum of electronic and zero-point Energies -822.338474 Eh
Sum of electronic and thermal Energies -822.327001 Eh
Sum of electronic and thermal Enthalpies -822.326056 Eh
Sum of electronic and thermal Free Energies -822.376878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8665 -2.6529 0.9920 4.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6487 -72.3916 -64.8552 6.5057 1.1353 -2.1709

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