GENERAL INFO

Title: 000294964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13FN2O2
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: -899.987685616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7879 -3.3934 0.3600 3.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6827 -100.7990 -116.2358 11.8454 -2.1842 -2.0142

JOB |

Energies

Energy Value Units
SCF Done: -899.987670837 Eh
Zero-point correction 0.244998 Eh
Thermal correction to Energy 0.261872 Eh
Thermal correction to Enthalpy 0.262816 Eh
Thermal correction to Gibbs Free Energy 0.198870 Eh
Sum of electronic and zero-point Energies -899.742673 Eh
Sum of electronic and thermal Energies -899.725799 Eh
Sum of electronic and thermal Enthalpies -899.724854 Eh
Sum of electronic and thermal Free Energies -899.788801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9378 3.3296 0.0284 3.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4501 -101.8906 -116.5092 11.2696 0.0252 0.0256

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