GENERAL INFO

Title: 000145264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 3 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: -738.315727016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6250 1.5202 0.4601 3.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2569 -69.6205 -75.6492 -3.2361 -1.2880 0.6230

JOB |

Energies

Energy Value Units
SCF Done: -738.315716473 Eh
Zero-point correction 0.149554 Eh
Thermal correction to Energy 0.161961 Eh
Thermal correction to Enthalpy 0.162906 Eh
Thermal correction to Gibbs Free Energy 0.108341 Eh
Sum of electronic and zero-point Energies -738.166163 Eh
Sum of electronic and thermal Energies -738.153755 Eh
Sum of electronic and thermal Enthalpies -738.152811 Eh
Sum of electronic and thermal Free Energies -738.207375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6380 1.4697 0.5422 3.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6432 -69.6293 -75.5849 -3.6036 -1.4113 0.8967

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