GENERAL INFO

Title: 000092816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1331.23653769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6107 -3.9145 0.1308 6.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6259 -178.2685 -155.9682 26.2709 -0.8212 -2.8194

JOB |

Energies

Energy Value Units
SCF Done: -1331.23664391 Eh
Zero-point correction 0.494243 Eh
Thermal correction to Energy 0.521688 Eh
Thermal correction to Enthalpy 0.522632 Eh
Thermal correction to Gibbs Free Energy 0.437797 Eh
Sum of electronic and zero-point Energies -1330.742401 Eh
Sum of electronic and thermal Energies -1330.714956 Eh
Sum of electronic and thermal Enthalpies -1330.714012 Eh
Sum of electronic and thermal Free Energies -1330.798847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5767 -3.8408 -0.9554 6.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9364 -179.1827 -155.8225 -26.1719 -6.4925 -2.3834

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