GENERAL INFO

Title: 000065636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 F 1 N 5 O 3
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: -1451.42035957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7670 -1.6544 -1.4687 4.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2040 -185.1182 -178.7821 -9.6837 -3.5198 2.1954

JOB |

Energies

Energy Value Units
SCF Done: -1451.42031921 Eh
Zero-point correction 0.456872 Eh
Thermal correction to Energy 0.485856 Eh
Thermal correction to Enthalpy 0.486800 Eh
Thermal correction to Gibbs Free Energy 0.391752 Eh
Sum of electronic and zero-point Energies -1450.963447 Eh
Sum of electronic and thermal Energies -1450.934463 Eh
Sum of electronic and thermal Enthalpies -1450.933519 Eh
Sum of electronic and thermal Free Energies -1451.028567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7714 -1.8202 1.2437 4.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7190 -184.8192 -179.4843 10.3446 -1.4904 -3.1802

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