GENERAL INFO

Title: 000284555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18F3NO9
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: -1573.83720611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0814 4.9067 -2.2876 7.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9008 -151.7666 -158.2222 -5.5586 -1.0836 -1.0113

JOB |

Energies

Energy Value Units
SCF Done: -1573.83721882 Eh
Zero-point correction 0.324850 Eh
Thermal correction to Energy 0.354307 Eh
Thermal correction to Enthalpy 0.355252 Eh
Thermal correction to Gibbs Free Energy 0.258408 Eh
Sum of electronic and zero-point Energies -1573.512369 Eh
Sum of electronic and thermal Energies -1573.482911 Eh
Sum of electronic and thermal Enthalpies -1573.481967 Eh
Sum of electronic and thermal Free Energies -1573.578811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7009 2.3780 2.1375 7.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9143 -157.6776 -158.0169 10.6631 0.9932 0.8170

Report data Creative Commons License
This HTML file Creative Commons License