GENERAL INFO

Title: /vacuum/complexes cofecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 Fe 1 O 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: -1617.98443720 Eh
Zero-point correction 0.010684 Eh
Thermal correction to Energy 0.019674 Eh
Thermal correction to Enthalpy 0.020618 Eh
Thermal correction to Gibbs Free Energy -0.028068 Eh
Sum of electronic and zero-point Energies -1617.973753 Eh
Sum of electronic and thermal Energies -1617.964763 Eh
Sum of electronic and thermal Enthalpies -1617.963819 Eh
Sum of electronic and thermal Free Energies -1618.012505 Eh

Spin

S^2

S**2 before annihilation = 8.7705

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9105 0.0135 -0.0430 2.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5443 -69.2620 -69.2525 0.0454 -0.1454 -0.0007

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