GENERAL INFO

Title: 000295499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11FN2O6
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: -1009.06163415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4671 -3.9605 1.6946 6.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8681 -114.6382 -112.5624 15.1135 6.3647 4.0291

JOB |

Energies

Energy Value Units
SCF Done: -1009.06164081 Eh
Zero-point correction 0.209983 Eh
Thermal correction to Energy 0.227032 Eh
Thermal correction to Enthalpy 0.227976 Eh
Thermal correction to Gibbs Free Energy 0.164966 Eh
Sum of electronic and zero-point Energies -1008.851657 Eh
Sum of electronic and thermal Energies -1008.834609 Eh
Sum of electronic and thermal Enthalpies -1008.833665 Eh
Sum of electronic and thermal Free Energies -1008.896675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3286 4.2709 1.2378 6.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5383 -116.5492 -111.6464 12.5994 -8.4032 -3.2051

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