GENERAL INFO

Title: 000128527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 6 N 3 O 4
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: -1410.94545770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9414 4.4942 -4.5399 6.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7175 -132.5296 -120.7874 16.2313 -5.5796 0.6865

JOB |

Energies

Energy Value Units
SCF Done: -1410.94538188 Eh
Zero-point correction 0.196313 Eh
Thermal correction to Energy 0.216948 Eh
Thermal correction to Enthalpy 0.217892 Eh
Thermal correction to Gibbs Free Energy 0.142610 Eh
Sum of electronic and zero-point Energies -1410.749069 Eh
Sum of electronic and thermal Energies -1410.728434 Eh
Sum of electronic and thermal Enthalpies -1410.727490 Eh
Sum of electronic and thermal Free Energies -1410.802772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9565 -3.9188 -5.0391 6.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4647 -132.5826 -121.3375 16.4470 8.3355 -2.2838

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