GENERAL INFO

Title: N-TS2-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197450
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C17H37CrNP2
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: -1494.22677180 Eh

Spin

S^2

S**2 before annihilation = 3.8367

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8045 1.2132 1.3405 2.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1118 -133.9311 -146.0098 1.2443 0.1239 3.3547

JOB |

Energies

Energy Value Units
SCF Done: -1494.22677181 Eh
Zero-point correction 0.513052 Eh
Thermal correction to Energy 0.541167 Eh
Thermal correction to Enthalpy 0.542111 Eh
Thermal correction to Gibbs Free Energy 0.453895 Eh
Sum of electronic and zero-point Energies -1493.713719 Eh
Sum of electronic and thermal Energies -1493.685605 Eh
Sum of electronic and thermal Enthalpies -1493.684661 Eh
Sum of electronic and thermal Free Energies -1493.772877 Eh

Spin

S^2

S**2 before annihilation = 3.8367

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8049 1.2132 1.3408 2.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1139 -133.9313 -146.0098 1.2438 0.1247 3.3544

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