GENERAL INFO

Title: M-TS0-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197479
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H33CrNP2
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: -1415.64263577 Eh

Spin

S^2

S**2 before annihilation = 3.8374

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8986 0.9122 1.0916 1.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7960 -120.8221 -133.0538 0.7830 0.5602 0.4483

JOB |

Energies

Energy Value Units
SCF Done: -1415.64263579 Eh
Zero-point correction 0.458333 Eh
Thermal correction to Energy 0.483141 Eh
Thermal correction to Enthalpy 0.484085 Eh
Thermal correction to Gibbs Free Energy 0.403096 Eh
Sum of electronic and zero-point Energies -1415.184303 Eh
Sum of electronic and thermal Energies -1415.159495 Eh
Sum of electronic and thermal Enthalpies -1415.158550 Eh
Sum of electronic and thermal Free Energies -1415.239540 Eh

Spin

S^2

S**2 before annihilation = 3.8374

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8981 0.9120 1.0911 1.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7942 -120.8194 -133.0533 0.7834 0.5604 0.4484

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