GENERAL INFO

Title: /vacuum/complexes fenilfecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 Cl 2 Fe 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1276.05239404 Eh
Zero-point correction 0.092153 Eh
Thermal correction to Energy 0.102027 Eh
Thermal correction to Enthalpy 0.102971 Eh
Thermal correction to Gibbs Free Energy 0.051958 Eh
Sum of electronic and zero-point Energies -1275.960241 Eh
Sum of electronic and thermal Energies -1275.950367 Eh
Sum of electronic and thermal Enthalpies -1275.949423 Eh
Sum of electronic and thermal Free Energies -1276.000436 Eh

Spin

S^2

S**2 before annihilation = 8.7667

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1304 -0.0003 -0.0019 4.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7205 -78.6342 -77.5876 0.0001 -0.0035 0.0009

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