GENERAL INFO

Title: 000260696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25FO3
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: -1063.18777551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5863 2.1364 -2.2279 6.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6033 -137.2560 -141.5903 -10.5505 9.2009 6.2683

JOB |

Energies

Energy Value Units
SCF Done: -1063.18775184 Eh
Zero-point correction 0.403158 Eh
Thermal correction to Energy 0.424375 Eh
Thermal correction to Enthalpy 0.425319 Eh
Thermal correction to Gibbs Free Energy 0.354181 Eh
Sum of electronic and zero-point Energies -1062.784594 Eh
Sum of electronic and thermal Energies -1062.763377 Eh
Sum of electronic and thermal Enthalpies -1062.762433 Eh
Sum of electronic and thermal Free Energies -1062.833571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5909 2.0389 -2.3050 6.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6045 -136.7215 -141.9743 -10.3245 9.3716 6.0141

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