GENERAL INFO

Title: /main/substituted_derivatives Azapentalene_14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319823
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C11H12Br3N3
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: -8313.18497577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8866 -0.0011 -0.2813 6.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0392 -117.3860 -140.5958 0.0003 -0.0411 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -8313.18497577 Eh
Zero-point correction 0.214281 Eh
Thermal correction to Energy 0.233414 Eh
Thermal correction to Enthalpy 0.234358 Eh
Thermal correction to Gibbs Free Energy 0.163908 Eh
Sum of electronic and zero-point Energies -8312.970695 Eh
Sum of electronic and thermal Energies -8312.951562 Eh
Sum of electronic and thermal Enthalpies -8312.950618 Eh
Sum of electronic and thermal Free Energies -8313.021068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8866 -0.0011 -0.2813 6.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0392 -117.3860 -140.5958 0.0003 -0.0411 -0.0018

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