GENERAL INFO

Title: alpha_ts_2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5132
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 0.966237 Eh
Thermal correction to Energy 1.057768 Eh
Thermal correction to Enthalpy 1.058918 Eh
Thermal correction to Gibbs Free Energy 0.849246 Eh
Sum of electronic and zero-point Energies -5035.471830 Eh
Sum of electronic and thermal Energies -5035.380300 Eh
Sum of electronic and thermal Enthalpies -5035.379150 Eh
Sum of electronic and thermal Free Energies -5035.588822 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License