GENERAL INFO

Title: 000292804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191094
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: -899.981851190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8585 3.6706 -0.0003 3.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5519 -103.7389 -116.5468 14.8363 -0.0010 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -899.981860629 Eh
Zero-point correction 0.244484 Eh
Thermal correction to Energy 0.261502 Eh
Thermal correction to Enthalpy 0.262446 Eh
Thermal correction to Gibbs Free Energy 0.198055 Eh
Sum of electronic and zero-point Energies -899.737376 Eh
Sum of electronic and thermal Energies -899.720359 Eh
Sum of electronic and thermal Enthalpies -899.719415 Eh
Sum of electronic and thermal Free Energies -899.783806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8785 3.6659 0.0007 3.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5301 -104.1343 -116.5470 14.4003 0.0002 -0.0036

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