GENERAL INFO

Title: alpha_ts_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5135
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C95H33NO2P2RhS
Calculation type: Single point Structure
Method(s):
Temperature 363.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
Zero-point correction 0.965475 Eh
Thermal correction to Energy 1.057621 Eh
Thermal correction to Enthalpy 1.058771 Eh
Thermal correction to Gibbs Free Energy 0.846103 Eh
Sum of electronic and zero-point Energies -5035.480106 Eh
Sum of electronic and thermal Energies -5035.387960 Eh
Sum of electronic and thermal Enthalpies -5035.386810 Eh
Sum of electronic and thermal Free Energies -5035.599478 Eh

IR spectrum

Selected frequency:

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