GENERAL INFO

Title: 000229294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28F2O4
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: -1315.97335690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8897 1.6680 -1.5565 2.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1861 -146.4367 -164.7149 7.9902 25.2598 -1.8422

JOB |

Energies

Energy Value Units
SCF Done: -1315.97337021 Eh
Zero-point correction 0.453711 Eh
Thermal correction to Energy 0.479649 Eh
Thermal correction to Enthalpy 0.480593 Eh
Thermal correction to Gibbs Free Energy 0.400386 Eh
Sum of electronic and zero-point Energies -1315.519659 Eh
Sum of electronic and thermal Energies -1315.493721 Eh
Sum of electronic and thermal Enthalpies -1315.492777 Eh
Sum of electronic and thermal Free Energies -1315.572984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9499 1.9169 1.1915 2.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0189 -146.4605 -163.1950 -3.9020 24.0900 -1.5362

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