GENERAL INFO

Title: 000006153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1046.66369134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5614 -0.2590 1.9992 3.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5284 -151.6826 -142.9666 0.5339 2.1615 3.8784

JOB |

Energies

Energy Value Units
SCF Done: -1046.66367679 Eh
Zero-point correction 0.467381 Eh
Thermal correction to Energy 0.489336 Eh
Thermal correction to Enthalpy 0.490280 Eh
Thermal correction to Gibbs Free Energy 0.415397 Eh
Sum of electronic and zero-point Energies -1046.196295 Eh
Sum of electronic and thermal Energies -1046.174341 Eh
Sum of electronic and thermal Enthalpies -1046.173396 Eh
Sum of electronic and thermal Free Energies -1046.248280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5386 0.2496 2.0295 3.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4915 -151.5281 -143.1694 0.4995 -2.6121 -4.0960

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