GENERAL INFO

Title: /Mechanism_aliphatic 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480580
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C18H23N
Calculation type: Single point Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -754.462999337 Eh
Zero-point correction 0.369946 Eh
Thermal correction to Energy 0.387993 Eh
Thermal correction to Enthalpy 0.388937 Eh
Thermal correction to Gibbs Free Energy 0.323363 Eh
Sum of electronic and zero-point Energies -754.093053 Eh
Sum of electronic and thermal Energies -754.075006 Eh
Sum of electronic and thermal Enthalpies -754.074062 Eh
Sum of electronic and thermal Free Energies -754.139637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3132 0.7877 0.5314 1.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1230 -123.2600 -111.1754 1.0679 1.4599 -7.0257

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