GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330672
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C15H16N2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -690.536923683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2187 -3.5153 0.7839 11.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3626 -104.1040 -100.9767 9.8939 -2.4966 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -690.536923683 Eh
Zero-point correction 0.279471 Eh
Thermal correction to Energy 0.294458 Eh
Thermal correction to Enthalpy 0.295402 Eh
Thermal correction to Gibbs Free Energy 0.237551 Eh
Sum of electronic and zero-point Energies -690.257452 Eh
Sum of electronic and thermal Energies -690.242466 Eh
Sum of electronic and thermal Enthalpies -690.241521 Eh
Sum of electronic and thermal Free Energies -690.299372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2187 -3.5153 0.7839 11.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3626 -104.1040 -100.9767 9.8939 -2.4966 -0.0259

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