GENERAL INFO

Title: /Mechanism TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479626
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C20H19N
Calculation type: Single point Minimum
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: -827.980867497 Eh
Zero-point correction 0.335685 Eh
Thermal correction to Energy 0.353066 Eh
Thermal correction to Enthalpy 0.354010 Eh
Thermal correction to Gibbs Free Energy 0.288358 Eh
Sum of electronic and zero-point Energies -827.645182 Eh
Sum of electronic and thermal Energies -827.627802 Eh
Sum of electronic and thermal Enthalpies -827.626857 Eh
Sum of electronic and thermal Free Energies -827.692510 Eh

Spin

S^2

S**2 before annihilation = 0.7713

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3502 -0.6998 0.1445 1.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0906 -108.0279 -109.3935 2.2393 2.3402 -13.1308

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