GENERAL INFO

Title: tsA+B+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330979
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C20H33
Calculation type: Geometry optimization TS
Method(s):
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
Zero-point correction 0.469413 Eh
Thermal correction to Energy 0.494251 Eh
Thermal correction to Enthalpy 0.495195 Eh
Thermal correction to Gibbs Free Energy 0.413827 Eh
Sum of electronic and zero-point Energies -58.673157 Eh
Sum of electronic and thermal Energies -58.648319 Eh
Sum of electronic and thermal Enthalpies -58.647375 Eh
Sum of electronic and thermal Free Energies -58.728743 Eh

IR spectrum

Selected frequency:

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