GENERAL INFO

Title: /Mechanism_aliphatic 1-H+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480581
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C18H24N
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -754.837794283 Eh
Zero-point correction 0.385416 Eh
Thermal correction to Energy 0.403170 Eh
Thermal correction to Enthalpy 0.404114 Eh
Thermal correction to Gibbs Free Energy 0.339646 Eh
Sum of electronic and zero-point Energies -754.452378 Eh
Sum of electronic and thermal Energies -754.434625 Eh
Sum of electronic and thermal Enthalpies -754.433680 Eh
Sum of electronic and thermal Free Energies -754.498148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9327 1.4815 -1.3763 2.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5319 -96.4651 -105.0055 -2.1739 -0.4313 5.4371

Report data Creative Commons License
This HTML file Creative Commons License