GENERAL INFO

Title: /STAGGERED Cr(ind)2_STAG_ls
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197866
Program: Gaussian 16 ES64L-G16RevB.01
Author: Navarro, Laia
Formula: C18H14Cr
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: -1739.23911700 Eh
Zero-point correction 0.259441 Eh
Thermal correction to Energy 0.274100 Eh
Thermal correction to Enthalpy 0.275044 Eh
Thermal correction to Gibbs Free Energy 0.216030 Eh
Sum of electronic and zero-point Energies -1738.979676 Eh
Sum of electronic and thermal Energies -1738.965017 Eh
Sum of electronic and thermal Enthalpies -1738.964073 Eh
Sum of electronic and thermal Free Energies -1739.023087 Eh

Spin

S^2

S**2 before annihilation = 2.0445

IR spectrum

Selected frequency:

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