GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ RAE_RA_fragmentation_TS_17_1_pre_intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330650
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C16H17NO4
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: -1 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: -975.443957976 Eh

Spin

S^2

S**2 before annihilation = 0.7641

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4005 -0.1431 -0.1828 9.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7131 -147.4746 -132.1796 -2.9435 4.2373 0.4282

JOB |

Energies

Energy Value Units
SCF Done: -975.443957976 Eh
Zero-point correction 0.309111 Eh
Thermal correction to Energy 0.327182 Eh
Thermal correction to Enthalpy 0.328126 Eh
Thermal correction to Gibbs Free Energy 0.260921 Eh
Sum of electronic and zero-point Energies -975.134847 Eh
Sum of electronic and thermal Energies -975.116776 Eh
Sum of electronic and thermal Enthalpies -975.115832 Eh
Sum of electronic and thermal Free Energies -975.183037 Eh

Spin

S^2

S**2 before annihilation = 0.7641

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4005 -0.1431 -0.1828 9.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7131 -147.4746 -132.1796 -2.9435 4.2373 0.4282

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