GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ Radical_attack_TS_11_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330666
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C15H17N2
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -691.066586982 Eh

Spin

S^2

S**2 before annihilation = 0.7928

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7814 -3.6738 -3.9167 13.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4572 -106.4692 -101.3978 -10.3659 -12.2198 0.9651

JOB |

Energies

Energy Value Units
SCF Done: -691.066586982 Eh
Zero-point correction 0.286227 Eh
Thermal correction to Energy 0.301968 Eh
Thermal correction to Enthalpy 0.302912 Eh
Thermal correction to Gibbs Free Energy 0.242037 Eh
Sum of electronic and zero-point Energies -690.780360 Eh
Sum of electronic and thermal Energies -690.764619 Eh
Sum of electronic and thermal Enthalpies -690.763675 Eh
Sum of electronic and thermal Free Energies -690.824550 Eh

Spin

S^2

S**2 before annihilation = 0.7928

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7814 -3.6738 -3.9167 13.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4572 -106.4692 -101.3978 -10.3659 -12.2198 0.9651

Report data Creative Commons License
This HTML file Creative Commons License