GENERAL INFO

Title: 000164192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 F 4 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: -1221.63811499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3912 6.1770 0.1473 7.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6453 -116.3245 -134.7329 6.7906 10.1586 2.3216

JOB |

Energies

Energy Value Units
SCF Done: -1221.63815540 Eh
Zero-point correction 0.267360 Eh
Thermal correction to Energy 0.287566 Eh
Thermal correction to Enthalpy 0.288511 Eh
Thermal correction to Gibbs Free Energy 0.214341 Eh
Sum of electronic and zero-point Energies -1221.370795 Eh
Sum of electronic and thermal Energies -1221.350589 Eh
Sum of electronic and thermal Enthalpies -1221.349645 Eh
Sum of electronic and thermal Free Energies -1221.423814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5701 6.0351 -0.3818 7.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8119 -116.0318 -135.8646 8.7855 11.2794 0.6823

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