GENERAL INFO

Title: ts4-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H12FN2O2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -671.329681254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8350 -0.0291 1.6445 4.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6189 -66.3478 -39.1295 -3.3929 13.9329 -11.0843

JOB |

Energies

Energy Value Units
SCF Done: -671.329681254 Eh
Zero-point correction 0.196638 Eh
Thermal correction to Energy 0.212816 Eh
Thermal correction to Enthalpy 0.213760 Eh
Thermal correction to Gibbs Free Energy 0.150013 Eh
Sum of electronic and zero-point Energies -671.133044 Eh
Sum of electronic and thermal Energies -671.116865 Eh
Sum of electronic and thermal Enthalpies -671.115921 Eh
Sum of electronic and thermal Free Energies -671.179668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8350 -0.0291 1.6445 4.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6189 -66.3478 -39.1295 -3.3929 13.9329 -11.0843

Report data Creative Commons License
This HTML file Creative Commons License