GENERAL INFO

Title: TS-iso1_mono
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mateo, Ana
Formula: C 9 H 14 F 1 Ni 1 P 1
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: -961.912128846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6777 -9.0685 0.0002 9.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9669 -104.6906 -78.1780 -9.3674 0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -961.912128846 Eh
Zero-point correction 0.207609 Eh
Thermal correction to Energy 0.222216 Eh
Thermal correction to Enthalpy 0.223161 Eh
Thermal correction to Gibbs Free Energy 0.164572 Eh
Sum of electronic and zero-point Energies -961.704520 Eh
Sum of electronic and thermal Energies -961.689912 Eh
Sum of electronic and thermal Enthalpies -961.688968 Eh
Sum of electronic and thermal Free Energies -961.747557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5590 -9.9807 0.0385 10.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7840 -107.0338 -78.0582 -9.2624 0.0489 0.0524

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