GENERAL INFO

Title: 000213539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24F3N3O
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: -1390.02216743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5675 -0.1802 1.8576 4.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1410 -152.9012 -175.2157 11.1505 2.3258 -4.0315

JOB |

Energies

Energy Value Units
SCF Done: -1390.02215425 Eh
Zero-point correction 0.421820 Eh
Thermal correction to Energy 0.448056 Eh
Thermal correction to Enthalpy 0.449000 Eh
Thermal correction to Gibbs Free Energy 0.360418 Eh
Sum of electronic and zero-point Energies -1389.600335 Eh
Sum of electronic and thermal Energies -1389.574098 Eh
Sum of electronic and thermal Enthalpies -1389.573154 Eh
Sum of electronic and thermal Free Energies -1389.661737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5787 -0.2298 -1.8244 4.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1672 -152.6949 -175.0885 -10.3701 2.3134 3.9357

Report data Creative Commons License
This HTML file Creative Commons License