GENERAL INFO

Title: N-TS0_-3-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197441
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C17H39CrNP2
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: -1495.42693483 Eh

Spin

S^2

S**2 before annihilation = 3.8110

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0761 0.5198 -1.3149 3.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9525 -135.6042 -144.6007 -7.0181 0.9262 3.8069

JOB |

Energies

Energy Value Units
SCF Done: -1495.42693486 Eh
Zero-point correction 0.531318 Eh
Thermal correction to Energy 0.559615 Eh
Thermal correction to Enthalpy 0.560559 Eh
Thermal correction to Gibbs Free Energy 0.473676 Eh
Sum of electronic and zero-point Energies -1494.895617 Eh
Sum of electronic and thermal Energies -1494.867320 Eh
Sum of electronic and thermal Enthalpies -1494.866376 Eh
Sum of electronic and thermal Free Energies -1494.953259 Eh

Spin

S^2

S**2 before annihilation = 3.8110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0756 0.5199 -1.3146 3.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9474 -135.6007 -144.5980 -7.0184 0.9253 3.8073

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