GENERAL INFO

Title: 000250822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27FO5
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: -1290.75637547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3702 0.4777 3.3181 7.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4140 -142.2378 -167.3686 -4.5930 -23.3742 -4.8859

JOB |

Energies

Energy Value Units
SCF Done: -1290.75636356 Eh
Zero-point correction 0.441306 Eh
Thermal correction to Energy 0.466583 Eh
Thermal correction to Enthalpy 0.467527 Eh
Thermal correction to Gibbs Free Energy 0.388954 Eh
Sum of electronic and zero-point Energies -1290.315057 Eh
Sum of electronic and thermal Energies -1290.289781 Eh
Sum of electronic and thermal Enthalpies -1290.288837 Eh
Sum of electronic and thermal Free Energies -1290.367409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3630 -0.4199 3.3398 7.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0652 -142.1691 -167.7966 -4.2260 23.9689 4.7550

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