GENERAL INFO

Title: 000240769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31FO2
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: -1029.69644873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0581 -0.1621 2.0676 3.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0669 -135.2123 -146.4228 1.9496 15.1569 0.5428

JOB |

Energies

Energy Value Units
SCF Done: -1029.69646455 Eh
Zero-point correction 0.472315 Eh
Thermal correction to Energy 0.494597 Eh
Thermal correction to Enthalpy 0.495541 Eh
Thermal correction to Gibbs Free Energy 0.423669 Eh
Sum of electronic and zero-point Energies -1029.224150 Eh
Sum of electronic and thermal Energies -1029.201868 Eh
Sum of electronic and thermal Enthalpies -1029.200923 Eh
Sum of electronic and thermal Free Energies -1029.272796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0661 -0.2177 -2.0512 3.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3115 -135.2580 -146.4802 -1.6277 15.1419 -0.8612

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