GENERAL INFO

Title: 000214988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13FN2O3
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: -899.045392705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1537 -0.9727 0.9867 1.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4719 -122.6575 -94.4812 -3.1764 8.8017 1.5842

JOB |

Energies

Energy Value Units
SCF Done: -899.045364776 Eh
Zero-point correction 0.237517 Eh
Thermal correction to Energy 0.253296 Eh
Thermal correction to Enthalpy 0.254240 Eh
Thermal correction to Gibbs Free Energy 0.192121 Eh
Sum of electronic and zero-point Energies -898.807847 Eh
Sum of electronic and thermal Energies -898.792069 Eh
Sum of electronic and thermal Enthalpies -898.791125 Eh
Sum of electronic and thermal Free Energies -898.853244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1362 -0.4665 1.3063 1.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1635 -116.5588 -101.1670 0.7834 9.6501 11.7606

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