GENERAL INFO

Title: 000207245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14F3NO4
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: -1195.60979336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5537 1.6888 0.1520 1.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8230 -117.1666 -122.5758 0.5404 20.0056 -10.1341

JOB |

Energies

Energy Value Units
SCF Done: -1195.60976641 Eh
Zero-point correction 0.260576 Eh
Thermal correction to Energy 0.282922 Eh
Thermal correction to Enthalpy 0.283866 Eh
Thermal correction to Gibbs Free Energy 0.205325 Eh
Sum of electronic and zero-point Energies -1195.349191 Eh
Sum of electronic and thermal Energies -1195.326845 Eh
Sum of electronic and thermal Enthalpies -1195.325900 Eh
Sum of electronic and thermal Free Energies -1195.404441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0190 -1.6663 0.6359 1.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0405 -115.8290 -122.0209 -5.1349 -21.8071 1.4714

Report data Creative Commons License
This HTML file Creative Commons License