GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ I1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330667
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C15H17N2
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: -691.092551544 Eh

Spin

S^2

S**2 before annihilation = 0.7984

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6910 -3.4335 -3.2707 12.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6381 -106.7289 -100.6329 -9.8527 -8.3710 1.3003

JOB |

Energies

Energy Value Units
SCF Done: -691.092551544 Eh
Zero-point correction 0.288806 Eh
Thermal correction to Energy 0.304231 Eh
Thermal correction to Enthalpy 0.305176 Eh
Thermal correction to Gibbs Free Energy 0.245476 Eh
Sum of electronic and zero-point Energies -690.803745 Eh
Sum of electronic and thermal Energies -690.788320 Eh
Sum of electronic and thermal Enthalpies -690.787376 Eh
Sum of electronic and thermal Free Energies -690.847076 Eh

Spin

S^2

S**2 before annihilation = 0.7984

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6910 -3.4335 -3.2707 12.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6381 -106.7289 -100.6329 -9.8527 -8.3711 1.3003

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