GENERAL INFO

Title: /Mechanism_aliphatic Ib
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480579
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C11H16N
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: -483.465006664 Eh
Zero-point correction 0.245887 Eh
Thermal correction to Energy 0.258480 Eh
Thermal correction to Enthalpy 0.259425 Eh
Thermal correction to Gibbs Free Energy 0.206250 Eh
Sum of electronic and zero-point Energies -483.219119 Eh
Sum of electronic and thermal Energies -483.206526 Eh
Sum of electronic and thermal Enthalpies -483.205582 Eh
Sum of electronic and thermal Free Energies -483.258757 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0422 -0.8451 0.1545 1.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8614 -69.5273 -80.3025 -0.4665 -0.0907 0.9374

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