GENERAL INFO

Title: 000292803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13F3N2O2
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: -1137.56893390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9775 -1.7906 -0.6153 2.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2527 -122.2931 -133.9452 -25.7019 0.1469 0.5518

JOB |

Energies

Energy Value Units
SCF Done: -1137.56893806 Eh
Zero-point correction 0.255942 Eh
Thermal correction to Energy 0.275944 Eh
Thermal correction to Enthalpy 0.276888 Eh
Thermal correction to Gibbs Free Energy 0.204830 Eh
Sum of electronic and zero-point Energies -1137.312996 Eh
Sum of electronic and thermal Energies -1137.292994 Eh
Sum of electronic and thermal Enthalpies -1137.292050 Eh
Sum of electronic and thermal Free Energies -1137.364108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9707 -1.7826 -0.6484 2.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4961 -122.3747 -133.8930 -25.7268 -0.2960 0.6995

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