GENERAL INFO

Title: /STAGGERED Cr(1,2,3-Me_ind)2_STAG_ls
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197858
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C24H26Cr
Calculation type: Single point Structure
Method(s): UTPSSh - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -1975.27719081 Eh
Zero-point correction 0.424917 Eh
Thermal correction to Energy 0.450288 Eh
Thermal correction to Enthalpy 0.451232 Eh
Thermal correction to Gibbs Free Energy 0.371016 Eh
Sum of electronic and zero-point Energies -1974.852274 Eh
Sum of electronic and thermal Energies -1974.826903 Eh
Sum of electronic and thermal Enthalpies -1974.825959 Eh
Sum of electronic and thermal Free Energies -1974.906175 Eh

Spin

S^2

S**2 before annihilation = 2.0603

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License