GENERAL INFO

Title: 000251591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27FO2
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: -1027.26343604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5278 -3.5091 -3.4760 7.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9096 -138.2062 -134.4322 -1.1321 -9.9909 -2.1620

JOB |

Energies

Energy Value Units
SCF Done: -1027.26341330 Eh
Zero-point correction 0.425518 Eh
Thermal correction to Energy 0.447197 Eh
Thermal correction to Enthalpy 0.448141 Eh
Thermal correction to Gibbs Free Energy 0.377229 Eh
Sum of electronic and zero-point Energies -1026.837895 Eh
Sum of electronic and thermal Energies -1026.816216 Eh
Sum of electronic and thermal Enthalpies -1026.815272 Eh
Sum of electronic and thermal Free Energies -1026.886184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5397 3.4894 3.4770 7.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6245 -138.0249 -134.6900 0.7965 10.7917 -1.9874

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