GENERAL INFO

Title: /Mechanism Ib
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479629
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C13H12N
Calculation type: Single point Structure
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.287332019 Eh
Zero-point correction 0.215147 Eh
Thermal correction to Energy 0.226540 Eh
Thermal correction to Enthalpy 0.227484 Eh
Thermal correction to Gibbs Free Energy 0.175884 Eh
Sum of electronic and zero-point Energies -557.072185 Eh
Sum of electronic and thermal Energies -557.060792 Eh
Sum of electronic and thermal Enthalpies -557.059848 Eh
Sum of electronic and thermal Free Energies -557.111448 Eh

Spin

S^2

S**2 before annihilation = 0.7685

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8096 0.5086 -0.2160 0.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1935 -73.0379 -90.1879 -0.3917 0.0055 -0.2972

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