GENERAL INFO

Title: /main/substituted_derivatives Azapentalene_25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319819
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C22H33Br2N3Si
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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

JOB |

Energies

Energy Value Units
SCF Done: -6460.49295031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0894 5.8361 -0.0805 6.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9567 -194.7198 -209.3055 10.1836 -1.1370 0.3377

JOB |

Energies

Energy Value Units
SCF Done: -6460.49295031 Eh
Zero-point correction 0.506143 Eh
Thermal correction to Energy 0.542086 Eh
Thermal correction to Enthalpy 0.543030 Eh
Thermal correction to Gibbs Free Energy 0.433599 Eh
Sum of electronic and zero-point Energies -6459.986808 Eh
Sum of electronic and thermal Energies -6459.950864 Eh
Sum of electronic and thermal Enthalpies -6459.949920 Eh
Sum of electronic and thermal Free Energies -6460.059351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0894 5.8361 -0.0805 6.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9567 -194.7198 -209.3055 10.1836 -1.1370 0.3377

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