GENERAL INFO

Title: /Mechanism_aliphatic TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480577
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C18H23N
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -754.171146040 Eh
Zero-point correction 0.367010 Eh
Thermal correction to Energy 0.385157 Eh
Thermal correction to Enthalpy 0.386101 Eh
Thermal correction to Gibbs Free Energy 0.320270 Eh
Sum of electronic and zero-point Energies -753.804137 Eh
Sum of electronic and thermal Energies -753.785989 Eh
Sum of electronic and thermal Enthalpies -753.785045 Eh
Sum of electronic and thermal Free Energies -753.850876 Eh

Spin

S^2

S**2 before annihilation = 0.7727

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3378 -1.0864 0.0984 2.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3842 -101.7832 -100.8927 2.3881 2.3022 -8.2415

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