GENERAL INFO

Title: 000253961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157928
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: -1137.14428737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2828 3.1818 4.7643 5.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8541 -137.9422 -140.9487 -14.1333 0.0940 3.4632

JOB |

Energies

Energy Value Units
SCF Done: -1137.14429467 Eh
Zero-point correction 0.384011 Eh
Thermal correction to Energy 0.405776 Eh
Thermal correction to Enthalpy 0.406721 Eh
Thermal correction to Gibbs Free Energy 0.334962 Eh
Sum of electronic and zero-point Energies -1136.760283 Eh
Sum of electronic and thermal Energies -1136.738518 Eh
Sum of electronic and thermal Enthalpies -1136.737574 Eh
Sum of electronic and thermal Free Energies -1136.809332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3645 3.2401 4.7020 5.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9635 -137.7976 -141.5778 -14.0815 -0.5384 3.0544

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