GENERAL INFO

Title: 000109160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 F 3 N 5 O 3
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: -1491.52547526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9061 3.4595 -1.2949 5.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4179 -154.6528 -170.7729 -15.7652 -18.8650 8.7467

JOB |

Energies

Energy Value Units
SCF Done: -1491.52550110 Eh
Zero-point correction 0.301888 Eh
Thermal correction to Energy 0.327767 Eh
Thermal correction to Enthalpy 0.328711 Eh
Thermal correction to Gibbs Free Energy 0.242580 Eh
Sum of electronic and zero-point Energies -1491.223613 Eh
Sum of electronic and thermal Energies -1491.197734 Eh
Sum of electronic and thermal Enthalpies -1491.196790 Eh
Sum of electronic and thermal Free Energies -1491.282921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3867 -3.1030 -0.1762 5.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8547 -161.4830 -162.4555 -14.1954 21.2023 -10.6649

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