GENERAL INFO

Title: N-TS0_-5-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197437
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: -1495.42576684 Eh

Spin

S^2

S**2 before annihilation = 3.8389

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5108 -0.4176 0.1075 2.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2639 -136.3316 -147.6882 -0.1455 0.5943 -1.9467

JOB |

Energies

Energy Value Units
SCF Done: -1495.42576678 Eh
Zero-point correction 0.530207 Eh
Thermal correction to Energy 0.559145 Eh
Thermal correction to Enthalpy 0.560089 Eh
Thermal correction to Gibbs Free Energy 0.471455 Eh
Sum of electronic and zero-point Energies -1494.895560 Eh
Sum of electronic and thermal Energies -1494.866622 Eh
Sum of electronic and thermal Enthalpies -1494.865678 Eh
Sum of electronic and thermal Free Energies -1494.954312 Eh

Spin

S^2

S**2 before annihilation = 3.8389

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5115 -0.4172 0.1083 2.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2658 -136.3241 -147.6857 -0.1430 0.5926 -1.9458

Report data Creative Commons License
This HTML file Creative Commons License