GENERAL INFO

Title: 000133354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68420
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: -1266.84250785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7825 -1.1641 -2.2543 2.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1990 -158.7726 -165.9237 11.3947 2.4778 -6.9257

JOB |

Energies

Energy Value Units
SCF Done: -1266.84245650 Eh
Zero-point correction 0.437705 Eh
Thermal correction to Energy 0.465928 Eh
Thermal correction to Enthalpy 0.466873 Eh
Thermal correction to Gibbs Free Energy 0.375951 Eh
Sum of electronic and zero-point Energies -1266.404752 Eh
Sum of electronic and thermal Energies -1266.376528 Eh
Sum of electronic and thermal Enthalpies -1266.375584 Eh
Sum of electronic and thermal Free Energies -1266.466505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7657 1.8526 1.7407 2.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4771 -164.2454 -161.2295 -12.3940 1.7701 -7.2604

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