GENERAL INFO

Title: 000087467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 1 N 5 O 11
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: -1506.13488982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6765 0.7823 2.0883 3.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4691 -160.6323 -143.4887 -1.7214 -0.1178 1.6349

JOB |

Energies

Energy Value Units
SCF Done: -1506.13488281 Eh
Zero-point correction 0.153285 Eh
Thermal correction to Energy 0.176253 Eh
Thermal correction to Enthalpy 0.177197 Eh
Thermal correction to Gibbs Free Energy 0.096703 Eh
Sum of electronic and zero-point Energies -1505.981598 Eh
Sum of electronic and thermal Energies -1505.958630 Eh
Sum of electronic and thermal Enthalpies -1505.957686 Eh
Sum of electronic and thermal Free Energies -1506.038180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6412 -0.8180 -2.1192 3.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0522 -160.7726 -143.4478 1.9996 0.2787 1.3873

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