GENERAL INFO

Title: /Radical_attack_on_phthalonitrile_ DABCOH+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330673
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C6H13N2
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: 1 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: -345.738627832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3039 0.0028 0.0010 6.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0247 -38.7141 -38.7231 0.0004 0.0027 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -345.738627832 Eh
Zero-point correction 0.201628 Eh
Thermal correction to Energy 0.207146 Eh
Thermal correction to Enthalpy 0.208090 Eh
Thermal correction to Gibbs Free Energy 0.172285 Eh
Sum of electronic and zero-point Energies -345.537000 Eh
Sum of electronic and thermal Energies -345.531482 Eh
Sum of electronic and thermal Enthalpies -345.530538 Eh
Sum of electronic and thermal Free Energies -345.566343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3039 0.0028 0.0010 6.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0247 -38.7141 -38.7231 0.0004 0.0027 0.0002

Report data Creative Commons License
This HTML file Creative Commons License