GENERAL INFO

Title: /main/substituted_derivatives Azapentalene_24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319820
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C17H19N3
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: -823.683058594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9054 -0.0040 0.2142 4.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7759 -91.6313 -125.5689 -0.1105 0.5959 -1.3123

JOB |

Energies

Energy Value Units
SCF Done: -823.683058594 Eh
Zero-point correction 0.324559 Eh
Thermal correction to Energy 0.343876 Eh
Thermal correction to Enthalpy 0.344820 Eh
Thermal correction to Gibbs Free Energy 0.275952 Eh
Sum of electronic and zero-point Energies -823.358500 Eh
Sum of electronic and thermal Energies -823.339183 Eh
Sum of electronic and thermal Enthalpies -823.338239 Eh
Sum of electronic and thermal Free Energies -823.407106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9054 -0.0040 0.2142 4.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7759 -91.6313 -125.5689 -0.1105 0.5959 -1.3123

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