GENERAL INFO

Title: 000009952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 F 1 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: -1006.45554573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4616 -0.5671 -2.0696 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8861 -135.4305 -132.4431 -0.3709 -4.2098 -3.6601

JOB |

Energies

Energy Value Units
SCF Done: -1006.45546556 Eh
Zero-point correction 0.426438 Eh
Thermal correction to Energy 0.450441 Eh
Thermal correction to Enthalpy 0.451385 Eh
Thermal correction to Gibbs Free Energy 0.368519 Eh
Sum of electronic and zero-point Energies -1006.029028 Eh
Sum of electronic and thermal Energies -1006.005025 Eh
Sum of electronic and thermal Enthalpies -1006.004080 Eh
Sum of electronic and thermal Free Energies -1006.086946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4021 0.3648 -2.1824 3.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7569 -134.7743 -133.0954 0.0838 3.7060 4.0262

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