GENERAL INFO

Title: 000215516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26FNO
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: -968.154529107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4191 -0.0854 1.9834 3.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4105 -134.6142 -132.5930 -1.5076 -1.7803 -4.5809

JOB |

Energies

Energy Value Units
SCF Done: -968.154432984 Eh
Zero-point correction 0.410995 Eh
Thermal correction to Energy 0.431811 Eh
Thermal correction to Enthalpy 0.432755 Eh
Thermal correction to Gibbs Free Energy 0.357485 Eh
Sum of electronic and zero-point Energies -967.743438 Eh
Sum of electronic and thermal Energies -967.722622 Eh
Sum of electronic and thermal Enthalpies -967.721678 Eh
Sum of electronic and thermal Free Energies -967.796948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3222 -0.1335 -2.0937 3.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3198 -135.0823 -131.9256 1.6476 1.3101 -4.3630

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