GENERAL INFO

Title: 000216816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11FN2O4
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: -1049.05114367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3330 -1.1386 1.4808 2.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6833 -101.7742 -130.1116 5.8533 0.9056 -0.5559

JOB |

Energies

Energy Value Units
SCF Done: -1049.05109051 Eh
Zero-point correction 0.228885 Eh
Thermal correction to Energy 0.247334 Eh
Thermal correction to Enthalpy 0.248278 Eh
Thermal correction to Gibbs Free Energy 0.177525 Eh
Sum of electronic and zero-point Energies -1048.822206 Eh
Sum of electronic and thermal Energies -1048.803757 Eh
Sum of electronic and thermal Enthalpies -1048.802813 Eh
Sum of electronic and thermal Free Energies -1048.873566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2863 0.5590 1.8407 2.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2527 -103.9002 -127.7544 4.8011 0.8886 7.9593

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