GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ HAT_TS_29_5_post_intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330668
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C21H29N4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1036.28881928 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0712 10.1766 -3.9325 12.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9857 -157.8498 -142.3879 28.2277 -4.6291 12.5307

JOB |

Energies

Energy Value Units
SCF Done: -1036.28881928 Eh
Zero-point correction 0.482665 Eh
Thermal correction to Energy 0.505845 Eh
Thermal correction to Enthalpy 0.506789 Eh
Thermal correction to Gibbs Free Energy 0.428803 Eh
Sum of electronic and zero-point Energies -1035.806154 Eh
Sum of electronic and thermal Energies -1035.782974 Eh
Sum of electronic and thermal Enthalpies -1035.782030 Eh
Sum of electronic and thermal Free Energies -1035.860016 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0712 10.1766 -3.9325 12.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9857 -157.8498 -142.3879 28.2277 -4.6291 12.5307

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