GENERAL INFO

Title: 000214093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24FNO
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: -814.716630427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2052 1.1304 -3.2216 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8805 -108.6721 -105.6341 -5.5821 10.4158 -2.9352

JOB |

Energies

Energy Value Units
SCF Done: -814.716628294 Eh
Zero-point correction 0.359801 Eh
Thermal correction to Energy 0.380299 Eh
Thermal correction to Enthalpy 0.381243 Eh
Thermal correction to Gibbs Free Energy 0.310730 Eh
Sum of electronic and zero-point Energies -814.356827 Eh
Sum of electronic and thermal Energies -814.336330 Eh
Sum of electronic and thermal Enthalpies -814.335385 Eh
Sum of electronic and thermal Free Energies -814.405899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2857 1.6722 2.9426 3.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9871 -110.1916 -103.1909 -4.0938 -11.2552 1.6306

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