GENERAL INFO

Title: M-TS2_-3-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197457
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: -1416.83680605 Eh

Spin

S^2

S**2 before annihilation = 3.7932

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2272 -1.3610 1.1363 1.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7039 -126.7369 -131.6233 2.7669 3.2259 10.7234

JOB |

Energies

Energy Value Units
SCF Done: -1416.83680608 Eh
Zero-point correction 0.476995 Eh
Thermal correction to Energy 0.502428 Eh
Thermal correction to Enthalpy 0.503372 Eh
Thermal correction to Gibbs Free Energy 0.422878 Eh
Sum of electronic and zero-point Energies -1416.359811 Eh
Sum of electronic and thermal Energies -1416.334379 Eh
Sum of electronic and thermal Enthalpies -1416.333434 Eh
Sum of electronic and thermal Free Energies -1416.413929 Eh

Spin

S^2

S**2 before annihilation = 3.7932

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2286 -1.3605 1.1359 1.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7003 -126.7330 -131.6216 2.7649 3.2244 10.7252

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