GENERAL INFO

Title: 000251424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20FN3O2
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: -1263.23472802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4347 -1.3241 4.7313 8.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2472 -164.8260 -160.5959 13.3672 -13.5631 0.0493

JOB |

Energies

Energy Value Units
SCF Done: -1263.23475954 Eh
Zero-point correction 0.372932 Eh
Thermal correction to Energy 0.397129 Eh
Thermal correction to Enthalpy 0.398073 Eh
Thermal correction to Gibbs Free Energy 0.318732 Eh
Sum of electronic and zero-point Energies -1262.861827 Eh
Sum of electronic and thermal Energies -1262.837631 Eh
Sum of electronic and thermal Enthalpies -1262.836687 Eh
Sum of electronic and thermal Free Energies -1262.916027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0930 -1.6727 5.0623 8.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5731 -166.4440 -162.7021 12.4605 -13.3656 1.7432

Report data Creative Commons License
This HTML file Creative Commons License