GENERAL INFO

Title: A-TS5-6-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197416
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H37CrNP2
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: -1418.00374863 Eh

Spin

S^2

S**2 before annihilation = 3.8113

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3724 -0.0961 -3.5108 3.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0552 -125.5779 -129.2047 0.0034 7.9343 4.0373

JOB |

Energies

Energy Value Units
SCF Done: -1418.00374863 Eh
Zero-point correction 0.493860 Eh
Thermal correction to Energy 0.522216 Eh
Thermal correction to Enthalpy 0.523160 Eh
Thermal correction to Gibbs Free Energy 0.437270 Eh
Sum of electronic and zero-point Energies -1417.509888 Eh
Sum of electronic and thermal Energies -1417.481532 Eh
Sum of electronic and thermal Enthalpies -1417.480588 Eh
Sum of electronic and thermal Free Energies -1417.566479 Eh

Spin

S^2

S**2 before annihilation = 3.8113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3723 -0.0965 -3.5091 3.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0541 -125.5775 -129.2053 0.0040 7.9314 4.0368

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