GENERAL INFO

Title: /Mechanism_aliphatic Ia
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480578
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C18H23N
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -754.207493515 Eh
Zero-point correction 0.370480 Eh
Thermal correction to Energy 0.388427 Eh
Thermal correction to Enthalpy 0.389372 Eh
Thermal correction to Gibbs Free Energy 0.323810 Eh
Sum of electronic and zero-point Energies -753.837013 Eh
Sum of electronic and thermal Energies -753.819066 Eh
Sum of electronic and thermal Enthalpies -753.818122 Eh
Sum of electronic and thermal Free Energies -753.883684 Eh

Spin

S^2

S**2 before annihilation = 0.7755

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9052 3.5659 0.0625 3.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4884 -96.2633 -102.1534 7.9805 -3.9672 7.9352

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