GENERAL INFO

Title: /TS_diastereo 6-anti-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480585
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: -905.407028332 Eh
Zero-point correction 0.371556 Eh
Thermal correction to Energy 0.390079 Eh
Thermal correction to Enthalpy 0.391023 Eh
Thermal correction to Gibbs Free Energy 0.323344 Eh
Sum of electronic and zero-point Energies -905.035472 Eh
Sum of electronic and thermal Energies -905.016950 Eh
Sum of electronic and thermal Enthalpies -905.016005 Eh
Sum of electronic and thermal Free Energies -905.083684 Eh

Spin

S^2

S**2 before annihilation = 0.7662

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5400 -0.5863 0.1215 1.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1110 -113.1966 -121.4536 1.9184 2.4781 -12.4818

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