GENERAL INFO

Title: /vacuum/complexes bpinfecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 B 1 Cl 2 Fe 1 O 2
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: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1298.39465732 Eh
Zero-point correction 0.071875 Eh
Thermal correction to Energy 0.082205 Eh
Thermal correction to Enthalpy 0.083149 Eh
Thermal correction to Gibbs Free Energy 0.028619 Eh
Sum of electronic and zero-point Energies -1298.322783 Eh
Sum of electronic and thermal Energies -1298.312452 Eh
Sum of electronic and thermal Enthalpies -1298.311508 Eh
Sum of electronic and thermal Free Energies -1298.366038 Eh

Spin

S^2

S**2 before annihilation = 8.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1628 -0.0014 -0.0058 5.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4743 -76.6992 -71.6379 0.0064 -0.0177 -0.2586

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