GENERAL INFO

Title: 000216226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21F3N2O3
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: -1407.79415237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8140 3.6536 1.1903 4.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1657 -178.5192 -173.8615 30.6788 0.0653 -12.2475

JOB |

Energies

Energy Value Units
SCF Done: -1407.79410128 Eh
Zero-point correction 0.377337 Eh
Thermal correction to Energy 0.404496 Eh
Thermal correction to Enthalpy 0.405441 Eh
Thermal correction to Gibbs Free Energy 0.313094 Eh
Sum of electronic and zero-point Energies -1407.416764 Eh
Sum of electronic and thermal Energies -1407.389605 Eh
Sum of electronic and thermal Enthalpies -1407.388661 Eh
Sum of electronic and thermal Free Energies -1407.481007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1104 4.4874 -1.1435 4.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9724 -154.0782 -170.2160 -38.7883 3.9529 2.3952

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