GENERAL INFO

Title: /TS_diastereo 6-syn-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480584
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C22H21N
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: -905.404458573 Eh
Zero-point correction 0.371840 Eh
Thermal correction to Energy 0.390379 Eh
Thermal correction to Enthalpy 0.391323 Eh
Thermal correction to Gibbs Free Energy 0.322520 Eh
Sum of electronic and zero-point Energies -905.032618 Eh
Sum of electronic and thermal Energies -905.014079 Eh
Sum of electronic and thermal Enthalpies -905.013135 Eh
Sum of electronic and thermal Free Energies -905.081939 Eh

Spin

S^2

S**2 before annihilation = 0.7650

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8780 -0.6029 -0.6020 1.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9999 -104.5101 -123.8444 3.2773 -5.5042 10.8278

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