GENERAL INFO

Title: 000037592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 F 3 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1214.03278759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4231 0.5007 0.5824 5.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2659 -94.9727 -123.6361 -23.9631 9.6887 3.4468

JOB |

Energies

Energy Value Units
SCF Done: -1214.03273508 Eh
Zero-point correction 0.280969 Eh
Thermal correction to Energy 0.301444 Eh
Thermal correction to Enthalpy 0.302388 Eh
Thermal correction to Gibbs Free Energy 0.230441 Eh
Sum of electronic and zero-point Energies -1213.751766 Eh
Sum of electronic and thermal Energies -1213.731291 Eh
Sum of electronic and thermal Enthalpies -1213.730347 Eh
Sum of electronic and thermal Free Energies -1213.802294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7791 3.1802 0.1087 5.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8345 -82.1424 -122.2828 -8.0151 -7.6289 -7.5991

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