GENERAL INFO

Title: 000125803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 F 1 N 3 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: -958.795675759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0806 -0.6391 2.7469 3.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5960 -106.7692 -125.0818 -4.2072 2.2767 -3.7126

JOB |

Energies

Energy Value Units
SCF Done: -958.795709786 Eh
Zero-point correction 0.326016 Eh
Thermal correction to Energy 0.347368 Eh
Thermal correction to Enthalpy 0.348312 Eh
Thermal correction to Gibbs Free Energy 0.273533 Eh
Sum of electronic and zero-point Energies -958.469693 Eh
Sum of electronic and thermal Energies -958.448342 Eh
Sum of electronic and thermal Enthalpies -958.447398 Eh
Sum of electronic and thermal Free Energies -958.522177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1041 0.9554 2.6341 3.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9782 -106.0920 -126.0268 -4.3987 -1.9729 1.0543

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