GENERAL INFO

Title: /TS_diastereo 6-anti-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480587
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: -905.409239610 Eh
Zero-point correction 0.372162 Eh
Thermal correction to Energy 0.390505 Eh
Thermal correction to Enthalpy 0.391450 Eh
Thermal correction to Gibbs Free Energy 0.323985 Eh
Sum of electronic and zero-point Energies -905.037078 Eh
Sum of electronic and thermal Energies -905.018734 Eh
Sum of electronic and thermal Enthalpies -905.017790 Eh
Sum of electronic and thermal Free Energies -905.085255 Eh

Spin

S^2

S**2 before annihilation = 0.7650

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5912 0.7516 0.6255 1.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3854 -105.3362 -126.8132 -0.0972 3.7911 10.3373

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