GENERAL INFO

Title: 000064283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1006.22340186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9659 -0.6765 -1.8683 2.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6153 -143.5869 -133.3117 -1.8272 0.3448 -3.4179

JOB |

Energies

Energy Value Units
SCF Done: -1006.22329849 Eh
Zero-point correction 0.418981 Eh
Thermal correction to Energy 0.438090 Eh
Thermal correction to Enthalpy 0.439034 Eh
Thermal correction to Gibbs Free Energy 0.369825 Eh
Sum of electronic and zero-point Energies -1005.804318 Eh
Sum of electronic and thermal Energies -1005.785209 Eh
Sum of electronic and thermal Enthalpies -1005.784265 Eh
Sum of electronic and thermal Free Energies -1005.853473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0389 -0.8796 1.6974 2.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6796 -144.2868 -132.5290 1.7041 0.2487 2.0096

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