GENERAL INFO

Title: 000257626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29FO6
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: -1443.23161275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6331 2.9742 -0.6000 6.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7684 -179.8047 -171.0107 8.5920 13.4348 -3.1914

JOB |

Energies

Energy Value Units
SCF Done: -1443.23150576 Eh
Zero-point correction 0.478939 Eh
Thermal correction to Energy 0.508479 Eh
Thermal correction to Enthalpy 0.509423 Eh
Thermal correction to Gibbs Free Energy 0.418984 Eh
Sum of electronic and zero-point Energies -1442.752566 Eh
Sum of electronic and thermal Energies -1442.723027 Eh
Sum of electronic and thermal Enthalpies -1442.722083 Eh
Sum of electronic and thermal Free Energies -1442.812522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7106 2.8850 0.0727 6.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0726 -178.5780 -172.6498 -5.6090 15.8456 4.0707

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