GENERAL INFO

Title: /ANIONIC/TS 33dan-aduct
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/909
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C33H29B3BrN6
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

JOB |

Energies

Energy Value Units
SCF Done: -1691.16494851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1905 0.4717 0.4149 0.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.3220 -306.8831 -282.5966 0.4149 -5.0655 0.4976

JOB |

Energies

Energy Value Units
SCF Done: -1691.16494851 Eh
Zero-point correction 0.577967 Eh
Thermal correction to Energy 0.613095 Eh
Thermal correction to Enthalpy 0.614039 Eh
Thermal correction to Gibbs Free Energy 0.506083 Eh
Sum of electronic and zero-point Energies -1690.586982 Eh
Sum of electronic and thermal Energies -1690.551854 Eh
Sum of electronic and thermal Enthalpies -1690.550909 Eh
Sum of electronic and thermal Free Energies -1690.658866 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1905 0.4717 0.4149 0.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.3219 -306.8833 -282.5966 0.4148 -5.0655 0.4976

Report data Creative Commons License
This HTML file Creative Commons License