GENERAL INFO

Title: ts5-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H5F3NO
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: -546.300496720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9357 2.0473 -2.7538 6.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2936 -37.1021 -38.2114 -4.5749 -0.0997 -2.5998

JOB |

Energies

Energy Value Units
SCF Done: -546.300496720 Eh
Zero-point correction 0.084194 Eh
Thermal correction to Energy 0.094134 Eh
Thermal correction to Enthalpy 0.095078 Eh
Thermal correction to Gibbs Free Energy 0.048198 Eh
Sum of electronic and zero-point Energies -546.216303 Eh
Sum of electronic and thermal Energies -546.206363 Eh
Sum of electronic and thermal Enthalpies -546.205419 Eh
Sum of electronic and thermal Free Energies -546.252299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9357 2.0473 -2.7538 6.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2936 -37.1021 -38.2114 -4.5749 -0.0997 -2.5998

Report data Creative Commons License
This HTML file Creative Commons License