GENERAL INFO

Title: TS2_adduct_mono
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mateo, Ana
Formula: C 21 H 31 B 2 F 1 Ni 1 O 5 P 1 Na 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: -2017.78088217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2369 -3.7729 3.4178 5.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5345 -184.6267 -136.5438 -10.3542 -11.0721 -23.7569

JOB |

Energies

Energy Value Units
SCF Done: -2017.78088217 Eh
Zero-point correction 0.505564 Eh
Thermal correction to Energy 0.540020 Eh
Thermal correction to Enthalpy 0.540964 Eh
Thermal correction to Gibbs Free Energy 0.439764 Eh
Sum of electronic and zero-point Energies -2017.275318 Eh
Sum of electronic and thermal Energies -2017.240862 Eh
Sum of electronic and thermal Enthalpies -2017.239918 Eh
Sum of electronic and thermal Free Energies -2017.341118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2333 -7.0859 3.3442 7.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8165 -192.7557 -139.9568 -25.6698 3.8274 -39.2119

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