GENERAL INFO

Title: 000259695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23FO4
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: -1137.12798444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5894 0.5223 -5.6082 5.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5802 -121.6980 -146.6275 9.0605 0.9542 4.0770

JOB |

Energies

Energy Value Units
SCF Done: -1137.12800307 Eh
Zero-point correction 0.384215 Eh
Thermal correction to Energy 0.405839 Eh
Thermal correction to Enthalpy 0.406783 Eh
Thermal correction to Gibbs Free Energy 0.335802 Eh
Sum of electronic and zero-point Energies -1136.743788 Eh
Sum of electronic and thermal Energies -1136.722164 Eh
Sum of electronic and thermal Enthalpies -1136.721220 Eh
Sum of electronic and thermal Free Energies -1136.792201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5723 0.3424 5.6266 5.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5124 -121.7447 -147.1938 -10.4632 0.1050 -3.3661

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