GENERAL INFO

Title: 000297015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24FN3O2
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: -1303.73130818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2957 -1.1649 3.2966 6.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9982 -181.7956 -171.5480 1.3580 11.0215 6.0684

JOB |

Energies

Energy Value Units
SCF Done: -1303.73132650 Eh
Zero-point correction 0.425665 Eh
Thermal correction to Energy 0.451694 Eh
Thermal correction to Enthalpy 0.452639 Eh
Thermal correction to Gibbs Free Energy 0.366495 Eh
Sum of electronic and zero-point Energies -1303.305662 Eh
Sum of electronic and thermal Energies -1303.279632 Eh
Sum of electronic and thermal Enthalpies -1303.278688 Eh
Sum of electronic and thermal Free Energies -1303.364831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2877 0.7499 -3.4272 6.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4439 -180.0686 -173.2562 -2.3744 -10.5940 6.9316

Report data Creative Commons License
This HTML file Creative Commons License