GENERAL INFO

Title: 000016490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 F 2 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: -1429.15488783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9628 1.2268 4.3062 6.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9360 -164.8539 -173.7022 -12.9797 -15.7273 -3.4334

JOB |

Energies

Energy Value Units
SCF Done: -1429.15488173 Eh
Zero-point correction 0.461608 Eh
Thermal correction to Energy 0.489856 Eh
Thermal correction to Enthalpy 0.490800 Eh
Thermal correction to Gibbs Free Energy 0.405594 Eh
Sum of electronic and zero-point Energies -1428.693273 Eh
Sum of electronic and thermal Energies -1428.665026 Eh
Sum of electronic and thermal Enthalpies -1428.664082 Eh
Sum of electronic and thermal Free Energies -1428.749288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9585 -1.2923 4.2922 6.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0416 -165.0010 -173.6889 -13.4829 16.1237 3.6079

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