GENERAL INFO

Title: /vacuum/complexes ch3-fecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -1544.68118005 Eh
Zero-point correction 0.037893 Eh
Thermal correction to Energy 0.046774 Eh
Thermal correction to Enthalpy 0.047718 Eh
Thermal correction to Gibbs Free Energy 0.000361 Eh
Sum of electronic and zero-point Energies -1544.643287 Eh
Sum of electronic and thermal Energies -1544.634406 Eh
Sum of electronic and thermal Enthalpies -1544.633462 Eh
Sum of electronic and thermal Free Energies -1544.680819 Eh

Spin

S^2

S**2 before annihilation = 8.7612

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0006 1.6647 1.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9352 -79.9318 -70.7617 0.0000 0.0002 0.0016

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