GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ HAT_TS_29_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330670
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C21H29N4
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: 1 3

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: -1036.15324959 Eh

Spin

S^2

S**2 before annihilation = 2.0213

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7188 25.6331 -2.4140 28.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3767 -101.6857 -145.3953 43.7781 -7.5026 8.4371

JOB |

Energies

Energy Value Units
SCF Done: -1036.15324959 Eh
Zero-point correction 0.472925 Eh
Thermal correction to Energy 0.495819 Eh
Thermal correction to Enthalpy 0.496764 Eh
Thermal correction to Gibbs Free Energy 0.419942 Eh
Sum of electronic and zero-point Energies -1035.680324 Eh
Sum of electronic and thermal Energies -1035.657430 Eh
Sum of electronic and thermal Enthalpies -1035.656486 Eh
Sum of electronic and thermal Free Energies -1035.733308 Eh

Spin

S^2

S**2 before annihilation = 2.0213

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7188 25.6331 -2.4140 28.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3767 -101.6857 -145.3953 43.7781 -7.5025 8.4371

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