GENERAL INFO

Title: /vacuum/complexes cnfecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 2 Fe 1 N 1
Calculation type: Single point TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 6

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1137.23154664 Eh
Zero-point correction 0.009628 Eh
Thermal correction to Energy 0.016627 Eh
Thermal correction to Enthalpy 0.017571 Eh
Thermal correction to Gibbs Free Energy -0.025775 Eh
Sum of electronic and zero-point Energies -1137.221919 Eh
Sum of electronic and thermal Energies -1137.214920 Eh
Sum of electronic and thermal Enthalpies -1137.213975 Eh
Sum of electronic and thermal Free Energies -1137.257322 Eh

Spin

S^2

S**2 before annihilation = 8.7697

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 2.5009 0.0000 2.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8069 -66.5549 -54.4823 -0.0002 0.0000 0.0000

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