GENERAL INFO

Title: /vacuum/complexes ch3-fecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16220
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: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1544.62469506 Eh
Zero-point correction 0.036095 Eh
Thermal correction to Energy 0.045777 Eh
Thermal correction to Enthalpy 0.046722 Eh
Thermal correction to Gibbs Free Energy -0.003425 Eh
Sum of electronic and zero-point Energies -1544.588600 Eh
Sum of electronic and thermal Energies -1544.578918 Eh
Sum of electronic and thermal Enthalpies -1544.577974 Eh
Sum of electronic and thermal Free Energies -1544.628120 Eh

Spin

S^2

S**2 before annihilation = 6.0101

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1098 -0.0022 1.4304 1.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3454 -99.0340 -88.5546 0.0009 0.1722 0.0056

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