GENERAL INFO

Title: N-TS0-1-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197446
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C17H39CrNP2
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: -1495.43281356 Eh

Spin

S^2

S**2 before annihilation = 3.8184

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2459 -0.2156 0.4258 2.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6815 -138.0143 -146.4078 1.2264 -1.1894 -3.4288

JOB |

Energies

Energy Value Units
SCF Done: -1495.43281357 Eh
Zero-point correction 0.533773 Eh
Thermal correction to Energy 0.561766 Eh
Thermal correction to Enthalpy 0.562710 Eh
Thermal correction to Gibbs Free Energy 0.475655 Eh
Sum of electronic and zero-point Energies -1494.899041 Eh
Sum of electronic and thermal Energies -1494.871048 Eh
Sum of electronic and thermal Enthalpies -1494.870104 Eh
Sum of electronic and thermal Free Energies -1494.957159 Eh

Spin

S^2

S**2 before annihilation = 3.8184

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2458 -0.2155 0.4261 2.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6823 -138.0141 -146.4077 1.2271 -1.1908 -3.4281

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