GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ deprotonation_DABCO_TS_9_6_pre_intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330658
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: -1036.36183150 Eh

Spin

S^2

S**2 before annihilation = 0.7930

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8378 -5.9346 -3.4338 13.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3572 -162.2475 -152.6731 -20.8084 -11.3650 -4.5201

JOB |

Energies

Energy Value Units
SCF Done: -1036.36183150 Eh
Zero-point correction 0.474917 Eh
Thermal correction to Energy 0.498874 Eh
Thermal correction to Enthalpy 0.499818 Eh
Thermal correction to Gibbs Free Energy 0.416285 Eh
Sum of electronic and zero-point Energies -1035.886915 Eh
Sum of electronic and thermal Energies -1035.862958 Eh
Sum of electronic and thermal Enthalpies -1035.862014 Eh
Sum of electronic and thermal Free Energies -1035.945547 Eh

Spin

S^2

S**2 before annihilation = 0.7930

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8378 -5.9346 -3.4338 13.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3572 -162.2475 -152.6731 -20.8084 -11.3650 -4.5201

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