GENERAL INFO

Title: M-TS0-2-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197461
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: -1416.82060873 Eh

Spin

S^2

S**2 before annihilation = 3.8012

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0576 1.2421 -1.0323 1.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1316 -122.5069 -134.5098 -3.4306 6.7691 4.6688

JOB |

Energies

Energy Value Units
SCF Done: -1416.82060875 Eh
Zero-point correction 0.477590 Eh
Thermal correction to Energy 0.502568 Eh
Thermal correction to Enthalpy 0.503512 Eh
Thermal correction to Gibbs Free Energy 0.423941 Eh
Sum of electronic and zero-point Energies -1416.343019 Eh
Sum of electronic and thermal Energies -1416.318041 Eh
Sum of electronic and thermal Enthalpies -1416.317097 Eh
Sum of electronic and thermal Free Energies -1416.396668 Eh

Spin

S^2

S**2 before annihilation = 3.8012

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0568 1.2415 -1.0324 1.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1292 -122.5034 -134.5092 -3.4314 6.7680 4.6698

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