GENERAL INFO

Title: A-TS6_-7-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197413
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H37CrNP2
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: -1418.01871109 Eh

Spin

S^2

S**2 before annihilation = 3.8405

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9190 1.0846 0.9097 2.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2958 -124.8909 -133.7233 0.3813 3.8467 -2.1102

JOB |

Energies

Energy Value Units
SCF Done: -1418.01871106 Eh
Zero-point correction 0.491696 Eh
Thermal correction to Energy 0.520711 Eh
Thermal correction to Enthalpy 0.521655 Eh
Thermal correction to Gibbs Free Energy 0.432520 Eh
Sum of electronic and zero-point Energies -1417.527015 Eh
Sum of electronic and thermal Energies -1417.498000 Eh
Sum of electronic and thermal Enthalpies -1417.497056 Eh
Sum of electronic and thermal Free Energies -1417.586191 Eh

Spin

S^2

S**2 before annihilation = 3.8405

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9182 1.0847 0.9097 2.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2968 -124.8912 -133.7241 0.3802 3.8458 -2.1096

Report data Creative Commons License
This HTML file Creative Commons License