GENERAL INFO

Title: 000114384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 F 3 N 1 O 1
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: -1281.85800499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6095 -0.6484 -0.6050 5.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8630 -150.8335 -149.3279 -0.6061 4.6101 -3.0451

JOB |

Energies

Energy Value Units
SCF Done: -1281.85801825 Eh
Zero-point correction 0.428682 Eh
Thermal correction to Energy 0.455537 Eh
Thermal correction to Enthalpy 0.456481 Eh
Thermal correction to Gibbs Free Energy 0.368479 Eh
Sum of electronic and zero-point Energies -1281.429336 Eh
Sum of electronic and thermal Energies -1281.402482 Eh
Sum of electronic and thermal Enthalpies -1281.401537 Eh
Sum of electronic and thermal Free Energies -1281.489539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5284 1.1142 -0.6723 5.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5560 -150.7127 -149.3905 1.5236 -4.4804 3.3278

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