GENERAL INFO

Title: M-TS0-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197477
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H33CrNP2
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: -1415.64178202 Eh

Spin

S^2

S**2 before annihilation = 3.8084

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3877 -0.5437 -1.1701 1.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0838 -121.2606 -131.4687 -4.7446 -2.6408 0.2878

JOB |

Energies

Energy Value Units
SCF Done: -1415.64178204 Eh
Zero-point correction 0.456299 Eh
Thermal correction to Energy 0.481459 Eh
Thermal correction to Enthalpy 0.482403 Eh
Thermal correction to Gibbs Free Energy 0.401260 Eh
Sum of electronic and zero-point Energies -1415.185483 Eh
Sum of electronic and thermal Energies -1415.160323 Eh
Sum of electronic and thermal Enthalpies -1415.159379 Eh
Sum of electronic and thermal Free Energies -1415.240522 Eh

Spin

S^2

S**2 before annihilation = 3.8084

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3870 -0.5433 -1.1705 1.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0819 -121.2555 -131.4678 -4.7438 -2.6405 0.2875

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