GENERAL INFO

Title: 000215510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24FNO
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: -1081.11546910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0324 -1.1755 -2.5938 3.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8113 -139.0766 -152.5619 1.2851 0.6502 8.0334

JOB |

Energies

Energy Value Units
SCF Done: -1081.11536280 Eh
Zero-point correction 0.402329 Eh
Thermal correction to Energy 0.424715 Eh
Thermal correction to Enthalpy 0.425659 Eh
Thermal correction to Gibbs Free Energy 0.348901 Eh
Sum of electronic and zero-point Energies -1080.713034 Eh
Sum of electronic and thermal Energies -1080.690648 Eh
Sum of electronic and thermal Enthalpies -1080.689704 Eh
Sum of electronic and thermal Free Energies -1080.766462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3920 0.0210 -2.6904 3.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8203 -146.4900 -146.4603 2.7284 3.1052 9.8374

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