GENERAL INFO

Title: N-TS0-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197454
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: -1494.24935431 Eh

Spin

S^2

S**2 before annihilation = 3.8380

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3265 0.1796 0.8872 3.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5141 -134.3199 -145.5581 -3.0027 -1.0321 4.3248

JOB |

Energies

Energy Value Units
SCF Done: -1494.24935431 Eh
Zero-point correction 0.516634 Eh
Thermal correction to Energy 0.543549 Eh
Thermal correction to Enthalpy 0.544493 Eh
Thermal correction to Gibbs Free Energy 0.460029 Eh
Sum of electronic and zero-point Energies -1493.732720 Eh
Sum of electronic and thermal Energies -1493.705805 Eh
Sum of electronic and thermal Enthalpies -1493.704861 Eh
Sum of electronic and thermal Free Energies -1493.789326 Eh

Spin

S^2

S**2 before annihilation = 3.8380

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3262 0.1794 0.8878 3.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5143 -134.3188 -145.5574 -3.0017 -1.0324 4.3251

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