GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ phthalimide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330671
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C8H5NO2
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: -512.957011509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1578 -0.0003 0.0036 4.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6594 -74.2396 -62.7880 0.0003 -0.0074 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -512.957011509 Eh
Zero-point correction 0.117386 Eh
Thermal correction to Energy 0.125186 Eh
Thermal correction to Enthalpy 0.126130 Eh
Thermal correction to Gibbs Free Energy 0.084532 Eh
Sum of electronic and zero-point Energies -512.839626 Eh
Sum of electronic and thermal Energies -512.831825 Eh
Sum of electronic and thermal Enthalpies -512.830881 Eh
Sum of electronic and thermal Free Energies -512.872480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1578 -0.0003 0.0036 4.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6594 -74.2396 -62.7880 0.0003 -0.0074 0.0000

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