GENERAL INFO

Title: /TS_diastereo 6-syn-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480583
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: -905.410851636 Eh
Zero-point correction 0.372255 Eh
Thermal correction to Energy 0.390508 Eh
Thermal correction to Enthalpy 0.391452 Eh
Thermal correction to Gibbs Free Energy 0.324623 Eh
Sum of electronic and zero-point Energies -905.038597 Eh
Sum of electronic and thermal Energies -905.020344 Eh
Sum of electronic and thermal Enthalpies -905.019400 Eh
Sum of electronic and thermal Free Energies -905.086229 Eh

Spin

S^2

S**2 before annihilation = 0.7637

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1999 -0.4287 0.2285 0.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7925 -114.8751 -116.3857 1.8854 1.0302 -10.9231

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