GENERAL INFO

Title: A-TS0-3-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197424
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C13H33CrNP2
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: -1339.39017143 Eh

Spin

S^2

S**2 before annihilation = 3.7959

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6135 1.6307 1.1118 3.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8824 -113.6231 -121.7572 -3.5724 -2.5452 2.3031

JOB |

Energies

Energy Value Units
SCF Done: -1339.39017145 Eh
Zero-point correction 0.437779 Eh
Thermal correction to Energy 0.463482 Eh
Thermal correction to Enthalpy 0.464426 Eh
Thermal correction to Gibbs Free Energy 0.384211 Eh
Sum of electronic and zero-point Energies -1338.952392 Eh
Sum of electronic and thermal Energies -1338.926690 Eh
Sum of electronic and thermal Enthalpies -1338.925746 Eh
Sum of electronic and thermal Free Energies -1339.005961 Eh

Spin

S^2

S**2 before annihilation = 3.7959

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6128 1.6319 1.1112 3.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8800 -113.6221 -121.7573 -3.5746 -2.5448 2.3035

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