GENERAL INFO

Title: 000166423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 F 3 N 3 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: -1427.13768642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7534 0.4576 -0.4095 1.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4958 -176.7261 -166.2540 36.4024 -8.9371 -7.3926

JOB |

Energies

Energy Value Units
SCF Done: -1427.13767770 Eh
Zero-point correction 0.420458 Eh
Thermal correction to Energy 0.447733 Eh
Thermal correction to Enthalpy 0.448677 Eh
Thermal correction to Gibbs Free Energy 0.356366 Eh
Sum of electronic and zero-point Energies -1426.717220 Eh
Sum of electronic and thermal Energies -1426.689944 Eh
Sum of electronic and thermal Enthalpies -1426.689000 Eh
Sum of electronic and thermal Free Energies -1426.781311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7335 0.4853 0.4589 1.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5810 -178.7921 -166.2982 -36.5258 -10.8385 6.0738

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