GENERAL INFO

Title: A-TS0-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197434
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H35CrNP2
Calculation type: Geometry optimization TS
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent MethylCycloHexane
Eps= 2.024000
Eps(inf)= 2.025214

JOB |

Energies

Energy Value Units
SCF Done: -1416.80293016 Eh

Spin

S^2

S**2 before annihilation = 3.7938

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0253 2.2648 -0.8862 2.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5588 -124.3004 -129.2250 -5.4970 0.7565 2.5281

JOB |

Energies

Energy Value Units
SCF Done: -1416.80293022 Eh
Zero-point correction 0.474805 Eh
Thermal correction to Energy 0.502802 Eh
Thermal correction to Enthalpy 0.503746 Eh
Thermal correction to Gibbs Free Energy 0.418267 Eh
Sum of electronic and zero-point Energies -1416.328126 Eh
Sum of electronic and thermal Energies -1416.300129 Eh
Sum of electronic and thermal Enthalpies -1416.299184 Eh
Sum of electronic and thermal Free Energies -1416.384663 Eh

Spin

S^2

S**2 before annihilation = 3.7938

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 2.2654 -0.8868 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5587 -124.3005 -129.2259 -5.4985 0.7575 2.5283

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