GENERAL INFO

Title: 000271994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171609
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: -937.078561441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1085 -2.5009 0.3270 4.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1982 -119.3759 -104.4921 -8.7305 -0.1858 7.4620

JOB |

Energies

Energy Value Units
SCF Done: -937.078561888 Eh
Zero-point correction 0.244647 Eh
Thermal correction to Energy 0.260515 Eh
Thermal correction to Enthalpy 0.261459 Eh
Thermal correction to Gibbs Free Energy 0.200725 Eh
Sum of electronic and zero-point Energies -936.833915 Eh
Sum of electronic and thermal Energies -936.818047 Eh
Sum of electronic and thermal Enthalpies -936.817103 Eh
Sum of electronic and thermal Free Energies -936.877837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1232 -2.4694 0.4154 4.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5199 -119.4888 -104.7020 -8.4808 -0.2063 7.5035

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