GENERAL INFO

Title: 000129687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1231.21009865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2999 3.7906 -2.2503 6.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9327 -172.2546 -159.5003 -1.7745 2.7474 -4.6462

JOB |

Energies

Energy Value Units
SCF Done: -1231.21013767 Eh
Zero-point correction 0.398117 Eh
Thermal correction to Energy 0.421896 Eh
Thermal correction to Enthalpy 0.422840 Eh
Thermal correction to Gibbs Free Energy 0.341825 Eh
Sum of electronic and zero-point Energies -1230.812021 Eh
Sum of electronic and thermal Energies -1230.788242 Eh
Sum of electronic and thermal Enthalpies -1230.787298 Eh
Sum of electronic and thermal Free Energies -1230.868313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3626 0.0184 4.3464 6.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6741 -166.8785 -164.8959 -1.7091 -3.2766 7.8830

Report data Creative Commons License
This HTML file Creative Commons License