GENERAL INFO

Title: 000005567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 F 4 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: -1454.97469246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4089 3.5166 -3.9401 8.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6072 -164.9480 -167.8264 13.8071 -4.4233 -3.8534

JOB |

Energies

Energy Value Units
SCF Done: -1454.97459107 Eh
Zero-point correction 0.404994 Eh
Thermal correction to Energy 0.431214 Eh
Thermal correction to Enthalpy 0.432158 Eh
Thermal correction to Gibbs Free Energy 0.344929 Eh
Sum of electronic and zero-point Energies -1454.569597 Eh
Sum of electronic and thermal Energies -1454.543377 Eh
Sum of electronic and thermal Enthalpies -1454.542433 Eh
Sum of electronic and thermal Free Energies -1454.629662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5047 5.1340 0.5530 8.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4555 -161.4918 -170.4277 -11.6255 7.3045 -0.1170

Report data Creative Commons License
This HTML file Creative Commons License