GENERAL INFO

Title: TS1_bis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mateo, Ana
Formula: C 12 H 23 F 1 Ni 1 P 2
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1422.98739769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1540 -4.8275 7.2437 8.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8085 -107.3533 -57.8621 -15.7009 2.4846 -12.9618

JOB |

Energies

Energy Value Units
SCF Done: -1422.98739769 Eh
Zero-point correction 0.321996 Eh
Thermal correction to Energy 0.344244 Eh
Thermal correction to Enthalpy 0.345188 Eh
Thermal correction to Gibbs Free Energy 0.272061 Eh
Sum of electronic and zero-point Energies -1422.665402 Eh
Sum of electronic and thermal Energies -1422.643154 Eh
Sum of electronic and thermal Enthalpies -1422.642210 Eh
Sum of electronic and thermal Free Energies -1422.715337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3527 -2.4682 9.0619 10.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6884 -98.8203 -42.9573 -5.7640 -0.4999 -10.9992

Report data Creative Commons License
This HTML file Creative Commons License