GENERAL INFO

Title: /vacuum/complexes omefecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 Fe 1 O 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: -1619.88585338 Eh
Zero-point correction 0.042095 Eh
Thermal correction to Energy 0.052811 Eh
Thermal correction to Enthalpy 0.053755 Eh
Thermal correction to Gibbs Free Energy 0.000381 Eh
Sum of electronic and zero-point Energies -1619.843759 Eh
Sum of electronic and thermal Energies -1619.833043 Eh
Sum of electronic and thermal Enthalpies -1619.832098 Eh
Sum of electronic and thermal Free Energies -1619.885473 Eh

Spin

S^2

S**2 before annihilation = 6.0084

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0918 0.0032 1.8562 2.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6569 -104.8460 -95.4601 0.0146 3.8985 0.0034

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