GENERAL INFO

Title: 000214145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26FNO
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: -853.973567220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7633 -2.9621 -2.6383 4.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0508 -106.9805 -116.7898 9.2027 2.5567 2.5282

JOB |

Energies

Energy Value Units
SCF Done: -853.973689037 Eh
Zero-point correction 0.387600 Eh
Thermal correction to Energy 0.409543 Eh
Thermal correction to Enthalpy 0.410488 Eh
Thermal correction to Gibbs Free Energy 0.336010 Eh
Sum of electronic and zero-point Energies -853.586089 Eh
Sum of electronic and thermal Energies -853.564146 Eh
Sum of electronic and thermal Enthalpies -853.563202 Eh
Sum of electronic and thermal Free Energies -853.637679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0476 3.9550 -0.8172 4.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2359 -112.6237 -117.5110 12.0435 2.8532 -0.1840

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