GENERAL INFO

Title: 000226875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13FN2O3
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: -937.086199615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9270 3.7996 -5.1318 7.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7552 -115.3463 -106.6651 -2.1236 4.9935 -0.6260

JOB |

Energies

Energy Value Units
SCF Done: -937.086204370 Eh
Zero-point correction 0.243126 Eh
Thermal correction to Energy 0.259693 Eh
Thermal correction to Enthalpy 0.260637 Eh
Thermal correction to Gibbs Free Energy 0.197025 Eh
Sum of electronic and zero-point Energies -936.843078 Eh
Sum of electronic and thermal Energies -936.826512 Eh
Sum of electronic and thermal Enthalpies -936.825567 Eh
Sum of electronic and thermal Free Energies -936.889179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9734 -3.8766 5.0375 7.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2222 -115.1855 -106.8441 1.8368 -4.6493 -0.7848

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