GENERAL INFO

Title: 000211899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15FN2O2
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: -939.200401975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3777 -0.2157 -0.5035 0.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8329 -112.4433 -118.9044 -16.5542 8.0863 -2.5415

JOB |

Energies

Energy Value Units
SCF Done: -939.200418376 Eh
Zero-point correction 0.271444 Eh
Thermal correction to Energy 0.289770 Eh
Thermal correction to Enthalpy 0.290715 Eh
Thermal correction to Gibbs Free Energy 0.219347 Eh
Sum of electronic and zero-point Energies -938.928974 Eh
Sum of electronic and thermal Energies -938.910648 Eh
Sum of electronic and thermal Enthalpies -938.909704 Eh
Sum of electronic and thermal Free Energies -938.981071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3881 -0.2641 0.4720 0.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6885 -112.4636 -117.8899 15.3188 8.6442 3.5300

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