GENERAL INFO

Title: /Mechanism HA1·
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479622
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C19H13ClN
Calculation type: Single point Minimum
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: -1246.76486514 Eh
Zero-point correction 0.265968 Eh
Thermal correction to Energy 0.281712 Eh
Thermal correction to Enthalpy 0.282656 Eh
Thermal correction to Gibbs Free Energy 0.221374 Eh
Sum of electronic and zero-point Energies -1246.498897 Eh
Sum of electronic and thermal Energies -1246.483154 Eh
Sum of electronic and thermal Enthalpies -1246.482209 Eh
Sum of electronic and thermal Free Energies -1246.543492 Eh

Spin

S^2

S**2 before annihilation = 0.7704

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1363 -0.3292 -1.1585 1.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9602 -122.8588 -133.2952 -3.2036 -3.9353 0.9244

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