GENERAL INFO

Title: 000224246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131211
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: -1443.21771009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3980 2.3090 1.7518 6.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0574 -166.1633 -177.7923 28.3099 13.6638 -5.9966

JOB |

Energies

Energy Value Units
SCF Done: -1443.21771019 Eh
Zero-point correction 0.479524 Eh
Thermal correction to Energy 0.508619 Eh
Thermal correction to Enthalpy 0.509564 Eh
Thermal correction to Gibbs Free Energy 0.421552 Eh
Sum of electronic and zero-point Energies -1442.738186 Eh
Sum of electronic and thermal Energies -1442.709091 Eh
Sum of electronic and thermal Enthalpies -1442.708147 Eh
Sum of electronic and thermal Free Energies -1442.796159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4158 1.6984 2.3068 6.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7261 -162.7439 -180.6293 23.0156 20.6785 -2.8281

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