GENERAL INFO

Title: 000265715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7FN2O5
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: -1045.51940777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9179 -2.9854 -0.3025 5.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6920 -132.5978 -105.0789 -2.5623 -1.4834 -2.7161

JOB |

Energies

Energy Value Units
SCF Done: -1045.51939342 Eh
Zero-point correction 0.175100 Eh
Thermal correction to Energy 0.191743 Eh
Thermal correction to Enthalpy 0.192687 Eh
Thermal correction to Gibbs Free Energy 0.127739 Eh
Sum of electronic and zero-point Energies -1045.344293 Eh
Sum of electronic and thermal Energies -1045.327650 Eh
Sum of electronic and thermal Enthalpies -1045.326706 Eh
Sum of electronic and thermal Free Energies -1045.391654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1365 -2.5497 -0.5535 5.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7204 -132.6789 -105.4121 -3.6281 -0.2090 -4.1529

Report data Creative Commons License
This HTML file Creative Commons License