GENERAL INFO

Title: /vacuum/complexes cchfecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 Cl 3 Fe 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1581.51947058 Eh
Zero-point correction 0.021073 Eh
Thermal correction to Energy 0.030165 Eh
Thermal correction to Enthalpy 0.031109 Eh
Thermal correction to Gibbs Free Energy -0.016802 Eh
Sum of electronic and zero-point Energies -1581.498397 Eh
Sum of electronic and thermal Energies -1581.489306 Eh
Sum of electronic and thermal Enthalpies -1581.488362 Eh
Sum of electronic and thermal Free Energies -1581.536272 Eh

Spin

S^2

S**2 before annihilation = 8.7663

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4508 -0.0083 0.0006 1.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6543 -82.5434 -82.5067 0.0905 -0.0019 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License