GENERAL INFO

Title: 000262678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6F6N4O4
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: -1654.03351992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1668 -159.6327 -171.7102 3.2169 -10.5340 4.0362

JOB |

Energies

Energy Value Units
SCF Done: -1654.03345091 Eh
Zero-point correction 0.193917 Eh
Thermal correction to Energy 0.216621 Eh
Thermal correction to Enthalpy 0.217565 Eh
Thermal correction to Gibbs Free Energy 0.139344 Eh
Sum of electronic and zero-point Energies -1653.839533 Eh
Sum of electronic and thermal Energies -1653.816830 Eh
Sum of electronic and thermal Enthalpies -1653.815886 Eh
Sum of electronic and thermal Free Energies -1653.894107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6817 -172.2407 -158.5893 10.5364 -1.3131 1.5829

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