GENERAL INFO

Title: 000126126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 F 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: -1066.53061326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4482 1.6982 -0.1733 1.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3216 -140.1883 -144.2805 4.2908 27.2474 -0.3310

JOB |

Energies

Energy Value Units
SCF Done: -1066.53062658 Eh
Zero-point correction 0.455071 Eh
Thermal correction to Energy 0.477834 Eh
Thermal correction to Enthalpy 0.478779 Eh
Thermal correction to Gibbs Free Energy 0.403413 Eh
Sum of electronic and zero-point Energies -1066.075556 Eh
Sum of electronic and thermal Energies -1066.052792 Eh
Sum of electronic and thermal Enthalpies -1066.051848 Eh
Sum of electronic and thermal Free Energies -1066.127214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4384 1.7021 0.1597 1.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1507 -140.0449 -144.5814 -3.4625 27.6999 0.1962

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