GENERAL INFO

Title: A-TS0-1-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197428
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C13H33CrNP2
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: -1339.38953614 Eh

Spin

S^2

S**2 before annihilation = 3.7885

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3431 -1.2800 1.7961 2.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6573 -111.9716 -121.4661 3.6322 -4.5000 3.9123

JOB |

Energies

Energy Value Units
SCF Done: -1339.38953615 Eh
Zero-point correction 0.434723 Eh
Thermal correction to Energy 0.461044 Eh
Thermal correction to Enthalpy 0.461988 Eh
Thermal correction to Gibbs Free Energy 0.380160 Eh
Sum of electronic and zero-point Energies -1338.954814 Eh
Sum of electronic and thermal Energies -1338.928492 Eh
Sum of electronic and thermal Enthalpies -1338.927548 Eh
Sum of electronic and thermal Free Energies -1339.009376 Eh

Spin

S^2

S**2 before annihilation = 3.7885

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3436 -1.2799 1.7966 2.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6626 -111.9747 -121.4689 3.6325 -4.5012 3.9119

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