GENERAL INFO

Title: /main/substituted_derivatives Azapentalene_17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319822
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C11H14BrN3
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: -3166.11350735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8435 0.0000 0.1761 5.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2153 -75.3154 -106.6612 0.0002 0.5868 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3166.11350735 Eh
Zero-point correction 0.234176 Eh
Thermal correction to Energy 0.250274 Eh
Thermal correction to Enthalpy 0.251219 Eh
Thermal correction to Gibbs Free Energy 0.189380 Eh
Sum of electronic and zero-point Energies -3165.879332 Eh
Sum of electronic and thermal Energies -3165.863233 Eh
Sum of electronic and thermal Enthalpies -3165.862289 Eh
Sum of electronic and thermal Free Energies -3165.924127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8435 0.0000 0.1761 5.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2153 -75.3154 -106.6612 0.0002 0.5868 -0.0000

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