GENERAL INFO

Title: 000036663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 F 2 N 1 O 2
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: -1138.87668553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0601 -0.4436 -2.1436 3.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4233 -144.7073 -137.1515 -6.0929 -8.3933 -3.8454

JOB |

Energies

Energy Value Units
SCF Done: -1138.87672319 Eh
Zero-point correction 0.337106 Eh
Thermal correction to Energy 0.358717 Eh
Thermal correction to Enthalpy 0.359661 Eh
Thermal correction to Gibbs Free Energy 0.285416 Eh
Sum of electronic and zero-point Energies -1138.539617 Eh
Sum of electronic and thermal Energies -1138.518007 Eh
Sum of electronic and thermal Enthalpies -1138.517062 Eh
Sum of electronic and thermal Free Energies -1138.591307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8795 1.5997 -1.8177 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6790 -142.4267 -136.5906 -8.3023 7.0690 0.5750

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