GENERAL INFO

Title: 000116568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 6 N 6 O 10
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: -1948.62187176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3751 0.4190 1.4304 3.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9472 -188.5179 -176.7663 3.3527 10.6244 4.9851

JOB |

Energies

Energy Value Units
SCF Done: -1948.62181426 Eh
Zero-point correction 0.202717 Eh
Thermal correction to Energy 0.233557 Eh
Thermal correction to Enthalpy 0.234501 Eh
Thermal correction to Gibbs Free Energy 0.132998 Eh
Sum of electronic and zero-point Energies -1948.419097 Eh
Sum of electronic and thermal Energies -1948.388257 Eh
Sum of electronic and thermal Enthalpies -1948.387313 Eh
Sum of electronic and thermal Free Energies -1948.488816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4068 1.3832 0.3015 3.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2612 -189.4303 -168.2793 -2.5540 10.8822 -1.1569

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