GENERAL INFO

Title: /TS_diastereo 6-anti-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480586
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C22H21N
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: -905.405814226 Eh
Zero-point correction 0.372228 Eh
Thermal correction to Energy 0.390589 Eh
Thermal correction to Enthalpy 0.391533 Eh
Thermal correction to Gibbs Free Energy 0.323844 Eh
Sum of electronic and zero-point Energies -905.033587 Eh
Sum of electronic and thermal Energies -905.015225 Eh
Sum of electronic and thermal Enthalpies -905.014281 Eh
Sum of electronic and thermal Free Energies -905.081970 Eh

Spin

S^2

S**2 before annihilation = 0.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1668 -0.4209 0.3377 0.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9551 -113.9286 -117.7206 -0.2000 -0.1570 -11.3980

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