GENERAL INFO

Title: 000190326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11FN2O5
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: -971.808888246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1565 4.4792 -0.9640 6.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4422 -112.3966 -101.8695 2.9861 3.5206 -2.4976

JOB |

Energies

Energy Value Units
SCF Done: -971.808878006 Eh
Zero-point correction 0.207418 Eh
Thermal correction to Energy 0.225113 Eh
Thermal correction to Enthalpy 0.226057 Eh
Thermal correction to Gibbs Free Energy 0.158749 Eh
Sum of electronic and zero-point Energies -971.601460 Eh
Sum of electronic and thermal Energies -971.583765 Eh
Sum of electronic and thermal Enthalpies -971.582821 Eh
Sum of electronic and thermal Free Energies -971.650129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3424 -4.2553 -1.1440 6.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7133 -112.9870 -101.7704 3.2366 -3.6038 2.4469

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