GENERAL INFO

Title: 000068186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 F 1 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: -1266.84520607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4690 -0.2706 -1.4941 4.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0002 -175.0186 -161.8745 17.8166 6.6308 -0.0980

JOB |

Energies

Energy Value Units
SCF Done: -1266.84518387 Eh
Zero-point correction 0.443582 Eh
Thermal correction to Energy 0.468675 Eh
Thermal correction to Enthalpy 0.469619 Eh
Thermal correction to Gibbs Free Energy 0.385340 Eh
Sum of electronic and zero-point Energies -1266.401602 Eh
Sum of electronic and thermal Energies -1266.376509 Eh
Sum of electronic and thermal Enthalpies -1266.375565 Eh
Sum of electronic and thermal Free Energies -1266.459844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5517 -0.2556 1.2194 4.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6201 -175.7621 -160.8802 -17.4805 7.8338 0.3408

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