GENERAL INFO

Title: /Mechanism_aliphatic Im1-H+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480576
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C11H16N
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -483.274515185 Eh
Zero-point correction 0.249641 Eh
Thermal correction to Energy 0.261699 Eh
Thermal correction to Enthalpy 0.262643 Eh
Thermal correction to Gibbs Free Energy 0.211281 Eh
Sum of electronic and zero-point Energies -483.024874 Eh
Sum of electronic and thermal Energies -483.012816 Eh
Sum of electronic and thermal Enthalpies -483.011872 Eh
Sum of electronic and thermal Free Energies -483.063235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7200 0.3152 -0.0947 1.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1966 -58.7706 -72.1901 0.1216 0.5949 -1.0899

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