GENERAL INFO

Title: 000217865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23F4NO2
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: -1492.99850923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7957 3.3304 1.4812 6.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8317 -166.8491 -175.2960 14.4768 -14.1060 0.5923

JOB |

Energies

Energy Value Units
SCF Done: -1492.99840576 Eh
Zero-point correction 0.410322 Eh
Thermal correction to Energy 0.436200 Eh
Thermal correction to Enthalpy 0.437144 Eh
Thermal correction to Gibbs Free Energy 0.352032 Eh
Sum of electronic and zero-point Energies -1492.588084 Eh
Sum of electronic and thermal Energies -1492.562206 Eh
Sum of electronic and thermal Enthalpies -1492.561262 Eh
Sum of electronic and thermal Free Energies -1492.646374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7802 1.4254 -3.3759 6.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7760 -170.8744 -172.1405 -19.3808 0.1351 -3.5282

Report data Creative Commons License
This HTML file Creative Commons License