GENERAL INFO

Title: 000255973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27FO3
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: -1102.44830123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4339 3.7767 -3.9960 8.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1751 -144.6823 -145.0072 -12.7195 6.8508 7.9185

JOB |

Energies

Energy Value Units
SCF Done: -1102.44840692 Eh
Zero-point correction 0.430934 Eh
Thermal correction to Energy 0.453822 Eh
Thermal correction to Enthalpy 0.454766 Eh
Thermal correction to Gibbs Free Energy 0.377691 Eh
Sum of electronic and zero-point Energies -1102.017473 Eh
Sum of electronic and thermal Energies -1101.994585 Eh
Sum of electronic and thermal Enthalpies -1101.993641 Eh
Sum of electronic and thermal Free Energies -1102.070716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4358 4.2662 3.4656 8.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6871 -145.7723 -143.2318 13.3735 5.0784 -7.3349

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