GENERAL INFO

Title: A-TS3-8-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197422
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: -1339.40993117 Eh

Spin

S^2

S**2 before annihilation = 3.7945

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1912 0.7382 -0.1046 0.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6983 -109.9123 -124.8240 -3.4672 1.7267 5.9383

JOB |

Energies

Energy Value Units
SCF Done: -1339.40993123 Eh
Zero-point correction 0.438598 Eh
Thermal correction to Energy 0.463258 Eh
Thermal correction to Enthalpy 0.464202 Eh
Thermal correction to Gibbs Free Energy 0.386323 Eh
Sum of electronic and zero-point Energies -1338.971333 Eh
Sum of electronic and thermal Energies -1338.946674 Eh
Sum of electronic and thermal Enthalpies -1338.945729 Eh
Sum of electronic and thermal Free Energies -1339.023609 Eh

Spin

S^2

S**2 before annihilation = 3.7945

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1901 0.7387 -0.1027 0.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6986 -109.9132 -124.8253 -3.4673 1.7246 5.9371

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