GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ HAT_TS_29_5_pre_intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330669
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 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: -1036.19107915 Eh

Spin

S^2

S**2 before annihilation = 2.0546

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1188 16.6244 -3.0138 17.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3911 -169.3044 -142.5569 38.6280 -3.2145 6.4870

JOB |

Energies

Energy Value Units
SCF Done: -1036.19107915 Eh
Zero-point correction 0.475928 Eh
Thermal correction to Energy 0.499731 Eh
Thermal correction to Enthalpy 0.500675 Eh
Thermal correction to Gibbs Free Energy 0.418642 Eh
Sum of electronic and zero-point Energies -1035.715151 Eh
Sum of electronic and thermal Energies -1035.691348 Eh
Sum of electronic and thermal Enthalpies -1035.690404 Eh
Sum of electronic and thermal Free Energies -1035.772437 Eh

Spin

S^2

S**2 before annihilation = 2.0546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1188 16.6244 -3.0138 17.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3911 -169.3045 -142.5569 38.6281 -3.2146 6.4871

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