GENERAL INFO

Title: N-TS1_-2-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197443
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: -1495.44311438 Eh

Spin

S^2

S**2 before annihilation = 3.7921

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0684 2.4109 2.5277 4.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6713 -129.7531 -153.9000 0.3348 -3.0698 -0.8783

JOB |

Energies

Energy Value Units
SCF Done: -1495.44311440 Eh
Zero-point correction 0.532792 Eh
Thermal correction to Energy 0.561379 Eh
Thermal correction to Enthalpy 0.562323 Eh
Thermal correction to Gibbs Free Energy 0.474735 Eh
Sum of electronic and zero-point Energies -1494.910322 Eh
Sum of electronic and thermal Energies -1494.881736 Eh
Sum of electronic and thermal Enthalpies -1494.880791 Eh
Sum of electronic and thermal Free Energies -1494.968379 Eh

Spin

S^2

S**2 before annihilation = 3.7921

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0679 2.4106 2.5277 4.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6708 -129.7541 -153.9002 0.3332 -3.0691 -0.8787

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