GENERAL INFO

Title: 000280200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13FN2O4
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: -1164.43028958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8198 -7.2308 -1.3608 7.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9350 -109.4300 -138.8593 6.7511 0.4788 5.3697

JOB |

Energies

Energy Value Units
SCF Done: -1164.43029542 Eh
Zero-point correction 0.268835 Eh
Thermal correction to Energy 0.289606 Eh
Thermal correction to Enthalpy 0.290550 Eh
Thermal correction to Gibbs Free Energy 0.215189 Eh
Sum of electronic and zero-point Energies -1164.161460 Eh
Sum of electronic and thermal Energies -1164.140690 Eh
Sum of electronic and thermal Enthalpies -1164.139746 Eh
Sum of electronic and thermal Free Energies -1164.215107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3003 7.5227 0.4478 7.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7471 -107.6736 -139.7952 -8.5522 0.1341 0.9578

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