GENERAL INFO

Title: 000005743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 F 1 O 5
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: -1329.99095272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2897 -0.3713 -3.3611 3.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5693 -154.9611 -172.0815 10.7702 -18.4123 1.6917

JOB |

Energies

Energy Value Units
SCF Done: -1329.99090564 Eh
Zero-point correction 0.468295 Eh
Thermal correction to Energy 0.495435 Eh
Thermal correction to Enthalpy 0.496379 Eh
Thermal correction to Gibbs Free Energy 0.413031 Eh
Sum of electronic and zero-point Energies -1329.522610 Eh
Sum of electronic and thermal Energies -1329.495471 Eh
Sum of electronic and thermal Enthalpies -1329.494527 Eh
Sum of electronic and thermal Free Energies -1329.577875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1935 0.3179 3.3735 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7218 -154.8140 -173.2321 -10.3647 20.2043 2.2787

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