GENERAL INFO

Title: 000067376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 F 1 O 2
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: -1024.83056567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5863 -1.6187 -0.0247 1.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8883 -131.1314 -134.0332 17.4070 -1.9147 -5.6049

JOB |

Energies

Energy Value Units
SCF Done: -1024.83055925 Eh
Zero-point correction 0.379906 Eh
Thermal correction to Energy 0.400838 Eh
Thermal correction to Enthalpy 0.401782 Eh
Thermal correction to Gibbs Free Energy 0.332169 Eh
Sum of electronic and zero-point Energies -1024.450653 Eh
Sum of electronic and thermal Energies -1024.429721 Eh
Sum of electronic and thermal Enthalpies -1024.428777 Eh
Sum of electronic and thermal Free Energies -1024.498390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5770 1.6221 -0.0180 1.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0587 -131.2845 -133.7322 -17.3033 2.1062 -5.8218

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