GENERAL INFO

Title: /Mechanism Ia
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479627
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C20H19N
Calculation type: Single point Structure
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: -828.010975674 Eh
Zero-point correction 0.339154 Eh
Thermal correction to Energy 0.356254 Eh
Thermal correction to Enthalpy 0.357198 Eh
Thermal correction to Gibbs Free Energy 0.291880 Eh
Sum of electronic and zero-point Energies -827.671822 Eh
Sum of electronic and thermal Energies -827.654722 Eh
Sum of electronic and thermal Enthalpies -827.653778 Eh
Sum of electronic and thermal Free Energies -827.719096 Eh

Spin

S^2

S**2 before annihilation = 0.7756

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2743 3.8612 0.0879 4.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8891 -104.8746 -106.0014 -8.9742 -4.2593 -8.1493

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