GENERAL INFO

Title: 000144917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 F 1 N 7 O 12
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: -1577.57406987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1586 -0.2468 3.2812 3.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2176 -162.5188 -146.7709 -1.7458 -5.6369 -4.0979

JOB |

Energies

Energy Value Units
SCF Done: -1577.57409834 Eh
Zero-point correction 0.170055 Eh
Thermal correction to Energy 0.195251 Eh
Thermal correction to Enthalpy 0.196195 Eh
Thermal correction to Gibbs Free Energy 0.109299 Eh
Sum of electronic and zero-point Energies -1577.404043 Eh
Sum of electronic and thermal Energies -1577.378847 Eh
Sum of electronic and thermal Enthalpies -1577.377903 Eh
Sum of electronic and thermal Free Energies -1577.464799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1498 0.1179 -3.2917 3.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4572 -162.5447 -146.2651 1.5268 5.6429 -3.5423

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