GENERAL INFO

Title: 000055424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1466.38192963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4736 -2.9619 -1.5226 5.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6126 -165.4016 -182.8805 60.9514 9.9872 -1.3854

JOB |

Energies

Energy Value Units
SCF Done: -1466.38191438 Eh
Zero-point correction 0.446944 Eh
Thermal correction to Energy 0.476110 Eh
Thermal correction to Enthalpy 0.477054 Eh
Thermal correction to Gibbs Free Energy 0.380450 Eh
Sum of electronic and zero-point Energies -1465.934970 Eh
Sum of electronic and thermal Energies -1465.905805 Eh
Sum of electronic and thermal Enthalpies -1465.904860 Eh
Sum of electronic and thermal Free Energies -1466.001464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4711 -2.8804 -1.6768 5.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7350 -165.6261 -182.9282 60.7659 12.5387 -0.4104

Report data Creative Commons License
This HTML file Creative Commons License