GENERAL INFO

Title: 000236828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146675
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: -1137.12212267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3522 1.3009 4.8198 6.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5912 -146.9692 -140.4533 -5.5817 1.7834 4.7215

JOB |

Energies

Energy Value Units
SCF Done: -1137.12215190 Eh
Zero-point correction 0.382984 Eh
Thermal correction to Energy 0.405108 Eh
Thermal correction to Enthalpy 0.406052 Eh
Thermal correction to Gibbs Free Energy 0.333460 Eh
Sum of electronic and zero-point Energies -1136.739168 Eh
Sum of electronic and thermal Energies -1136.717044 Eh
Sum of electronic and thermal Enthalpies -1136.716100 Eh
Sum of electronic and thermal Free Energies -1136.788692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3420 -1.2131 4.8521 6.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6832 -147.2311 -140.7144 -6.2421 -2.3389 -4.8124

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