GENERAL INFO

Title: 000214249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22FNO
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: -813.542102634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2018 0.3836 0.3393 3.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8654 -115.4419 -104.5597 -3.4267 5.2298 -8.0764

JOB |

Energies

Energy Value Units
SCF Done: -813.542049742 Eh
Zero-point correction 0.341365 Eh
Thermal correction to Energy 0.359299 Eh
Thermal correction to Enthalpy 0.360243 Eh
Thermal correction to Gibbs Free Energy 0.294100 Eh
Sum of electronic and zero-point Energies -813.200685 Eh
Sum of electronic and thermal Energies -813.182751 Eh
Sum of electronic and thermal Enthalpies -813.181806 Eh
Sum of electronic and thermal Free Energies -813.247950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2030 -0.3559 0.3562 3.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6929 -114.5548 -105.4085 -3.7863 -5.0032 8.5661

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