GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ deprotonation_DABCO_TS_9_6_post_intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330657
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: 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: -1036.38682335 Eh

Spin

S^2

S**2 before annihilation = 0.7654

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3220 17.9546 -4.7667 22.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6503 -181.8907 -160.2036 44.9155 -9.7100 11.0852

JOB |

Energies

Energy Value Units
SCF Done: -1036.38682335 Eh
Zero-point correction 0.479182 Eh
Thermal correction to Energy 0.502684 Eh
Thermal correction to Enthalpy 0.503628 Eh
Thermal correction to Gibbs Free Energy 0.422963 Eh
Sum of electronic and zero-point Energies -1035.907641 Eh
Sum of electronic and thermal Energies -1035.884139 Eh
Sum of electronic and thermal Enthalpies -1035.883195 Eh
Sum of electronic and thermal Free Energies -1035.963860 Eh

Spin

S^2

S**2 before annihilation = 0.7654

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3220 17.9546 -4.7667 22.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6503 -181.8907 -160.2036 44.9155 -9.7100 11.0852

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