GENERAL INFO

Title: 000239759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32F2O3
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: -1319.32320032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1368 0.5844 1.5975 2.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1600 -169.1644 -170.0001 -17.6160 5.6945 5.5540

JOB |

Energies

Energy Value Units
SCF Done: -1319.32310432 Eh
Zero-point correction 0.505871 Eh
Thermal correction to Energy 0.533517 Eh
Thermal correction to Enthalpy 0.534461 Eh
Thermal correction to Gibbs Free Energy 0.446036 Eh
Sum of electronic and zero-point Energies -1318.817233 Eh
Sum of electronic and thermal Energies -1318.789588 Eh
Sum of electronic and thermal Enthalpies -1318.788643 Eh
Sum of electronic and thermal Free Energies -1318.877068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0785 0.2408 -1.7554 2.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3347 -170.7199 -167.7240 17.5230 2.4850 -5.5617

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