GENERAL INFO

Title: 000202322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 F 1 N 1 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: -1155.04289884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9217 0.1815 -0.9811 3.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7805 -145.5397 -146.3289 -17.2713 5.6865 5.0571

JOB |

Energies

Energy Value Units
SCF Done: -1155.04289816 Eh
Zero-point correction 0.383637 Eh
Thermal correction to Energy 0.407595 Eh
Thermal correction to Enthalpy 0.408539 Eh
Thermal correction to Gibbs Free Energy 0.327276 Eh
Sum of electronic and zero-point Energies -1154.659261 Eh
Sum of electronic and thermal Energies -1154.635304 Eh
Sum of electronic and thermal Enthalpies -1154.634359 Eh
Sum of electronic and thermal Free Energies -1154.715622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9119 -0.2825 -0.9877 3.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1021 -143.8114 -146.6240 -16.6092 -6.2053 -4.8257

Report data Creative Commons License
This HTML file Creative Commons License