GENERAL INFO

Title: 000100568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 F 4 N 2 O 1
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: -1394.66150148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3860 -1.2983 2.8006 3.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9312 -163.6275 -164.1854 4.5366 -19.9633 -2.0835

JOB |

Energies

Energy Value Units
SCF Done: -1394.66146630 Eh
Zero-point correction 0.367711 Eh
Thermal correction to Energy 0.392401 Eh
Thermal correction to Enthalpy 0.393345 Eh
Thermal correction to Gibbs Free Energy 0.309930 Eh
Sum of electronic and zero-point Energies -1394.293756 Eh
Sum of electronic and thermal Energies -1394.269065 Eh
Sum of electronic and thermal Enthalpies -1394.268121 Eh
Sum of electronic and thermal Free Energies -1394.351536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3387 1.0549 -2.9066 3.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4582 -163.8801 -163.4962 -1.6719 19.4756 -2.5582

Report data Creative Commons License
This HTML file Creative Commons License