GENERAL INFO

Title: 000215565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23F2NO
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: -1104.17177227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3902 0.2763 -3.0133 3.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3116 -143.3627 -144.7465 0.3740 -8.2404 -1.0500

JOB |

Energies

Energy Value Units
SCF Done: -1104.17175478 Eh
Zero-point correction 0.383283 Eh
Thermal correction to Energy 0.405154 Eh
Thermal correction to Enthalpy 0.406098 Eh
Thermal correction to Gibbs Free Energy 0.331017 Eh
Sum of electronic and zero-point Energies -1103.788472 Eh
Sum of electronic and thermal Energies -1103.766601 Eh
Sum of electronic and thermal Enthalpies -1103.765657 Eh
Sum of electronic and thermal Free Energies -1103.840737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3352 -0.5627 -2.9984 3.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5450 -144.0644 -143.9117 0.3034 -8.1683 -2.6941

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