GENERAL INFO

Title: /Mechanism Im1-H+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479625
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C13H12N
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: -557.083512452 Eh
Zero-point correction 0.218453 Eh
Thermal correction to Energy 0.229590 Eh
Thermal correction to Enthalpy 0.230534 Eh
Thermal correction to Gibbs Free Energy 0.179729 Eh
Sum of electronic and zero-point Energies -556.865060 Eh
Sum of electronic and thermal Energies -556.853922 Eh
Sum of electronic and thermal Enthalpies -556.852978 Eh
Sum of electronic and thermal Free Energies -556.903783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3607 -0.3380 -0.0231 1.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4365 -62.1169 -83.9460 -0.0456 -0.3313 -0.5496

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