GENERAL INFO

Title: /vacuum/complexes nchfecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 Cl 2 Fe 1 N 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: -1137.55837625 Eh
Zero-point correction 0.020794 Eh
Thermal correction to Energy 0.028179 Eh
Thermal correction to Enthalpy 0.029124 Eh
Thermal correction to Gibbs Free Energy -0.015441 Eh
Sum of electronic and zero-point Energies -1137.537582 Eh
Sum of electronic and thermal Energies -1137.530197 Eh
Sum of electronic and thermal Enthalpies -1137.529253 Eh
Sum of electronic and thermal Free Energies -1137.573817 Eh

Spin

S^2

S**2 before annihilation = 8.7675

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0613 -0.0582 0.0005 8.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6120 -46.4208 -46.2495 -0.2177 0.0039 0.0000

Report data Creative Commons License
This HTML file Creative Commons License