GENERAL INFO

Title: 000253787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30F2O3
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: -1280.10490733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6188 -0.2886 2.1600 6.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4433 -150.7168 -168.8169 -7.7420 -2.1491 -4.7363

JOB |

Energies

Energy Value Units
SCF Done: -1280.10480678 Eh
Zero-point correction 0.477213 Eh
Thermal correction to Energy 0.503895 Eh
Thermal correction to Enthalpy 0.504839 Eh
Thermal correction to Gibbs Free Energy 0.419151 Eh
Sum of electronic and zero-point Energies -1279.627594 Eh
Sum of electronic and thermal Energies -1279.600912 Eh
Sum of electronic and thermal Enthalpies -1279.599968 Eh
Sum of electronic and thermal Free Energies -1279.685656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6533 0.1277 2.0845 6.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0298 -152.9735 -166.5512 -8.2491 -1.1259 -7.6237

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