GENERAL INFO

Title: /TS_diastereo 6-syn-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480582
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: -905.408467515 Eh
Zero-point correction 0.371869 Eh
Thermal correction to Energy 0.390281 Eh
Thermal correction to Enthalpy 0.391225 Eh
Thermal correction to Gibbs Free Energy 0.324292 Eh
Sum of electronic and zero-point Energies -905.036599 Eh
Sum of electronic and thermal Energies -905.018186 Eh
Sum of electronic and thermal Enthalpies -905.017242 Eh
Sum of electronic and thermal Free Energies -905.084176 Eh

Spin

S^2

S**2 before annihilation = 0.7652

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1756 0.2957 0.4884 1.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0491 -121.5956 -114.8934 2.4012 -1.7096 10.1501

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