GENERAL INFO

Title: A-TS3_-4-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197419
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: -1339.40721166 Eh

Spin

S^2

S**2 before annihilation = 3.8306

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6163 -0.2734 1.1427 1.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4837 -113.8537 -121.0015 -0.9837 1.1079 4.1411

JOB |

Energies

Energy Value Units
SCF Done: -1339.40721174 Eh
Zero-point correction 0.434666 Eh
Thermal correction to Energy 0.460770 Eh
Thermal correction to Enthalpy 0.461714 Eh
Thermal correction to Gibbs Free Energy 0.379924 Eh
Sum of electronic and zero-point Energies -1338.972545 Eh
Sum of electronic and thermal Energies -1338.946442 Eh
Sum of electronic and thermal Enthalpies -1338.945498 Eh
Sum of electronic and thermal Free Energies -1339.027288 Eh

Spin

S^2

S**2 before annihilation = 3.8306

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6160 -0.2735 1.1419 1.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4807 -113.8516 -121.0009 -0.9833 1.1084 4.1420

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