GENERAL INFO

Title: /Mechanism 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479630
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C20H19N
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: -828.268454746 Eh
Zero-point correction 0.338824 Eh
Thermal correction to Energy 0.356012 Eh
Thermal correction to Enthalpy 0.356956 Eh
Thermal correction to Gibbs Free Energy 0.291701 Eh
Sum of electronic and zero-point Energies -827.929631 Eh
Sum of electronic and thermal Energies -827.912443 Eh
Sum of electronic and thermal Enthalpies -827.911499 Eh
Sum of electronic and thermal Free Energies -827.976754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6769 -0.4430 -0.0064 1.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2094 -129.2230 -117.4706 1.1717 -3.0718 -5.3193

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