GENERAL INFO

Title: N-TS3-4-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197439
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: -1495.40023119 Eh

Spin

S^2

S**2 before annihilation = 3.8046

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9032 0.7222 0.1018 2.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7202 -134.4754 -146.8409 -8.4523 -1.5527 4.0055

JOB |

Energies

Energy Value Units
SCF Done: -1495.40023121 Eh
Zero-point correction 0.530395 Eh
Thermal correction to Energy 0.559051 Eh
Thermal correction to Enthalpy 0.559995 Eh
Thermal correction to Gibbs Free Energy 0.471854 Eh
Sum of electronic and zero-point Energies -1494.869836 Eh
Sum of electronic and thermal Energies -1494.841180 Eh
Sum of electronic and thermal Enthalpies -1494.840236 Eh
Sum of electronic and thermal Free Energies -1494.928377 Eh

Spin

S^2

S**2 before annihilation = 3.8046

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9041 0.7226 0.1020 2.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7213 -134.4755 -146.8410 -8.4516 -1.5535 4.0056

Report data Creative Commons License
This HTML file Creative Commons License