GENERAL INFO

Title: 000014696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 F 1 N 1 O 1
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: -1007.40647575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0855 -1.7310 2.0886 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9058 -132.9846 -140.2808 5.7368 -0.4944 -3.9772

JOB |

Energies

Energy Value Units
SCF Done: -1007.40660676 Eh
Zero-point correction 0.438466 Eh
Thermal correction to Energy 0.460620 Eh
Thermal correction to Enthalpy 0.461564 Eh
Thermal correction to Gibbs Free Energy 0.384755 Eh
Sum of electronic and zero-point Energies -1006.968140 Eh
Sum of electronic and thermal Energies -1006.945987 Eh
Sum of electronic and thermal Enthalpies -1006.945043 Eh
Sum of electronic and thermal Free Energies -1007.021851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0781 2.3940 1.2760 2.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7867 -131.3342 -142.1110 5.8342 -1.6166 0.3017

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