GENERAL INFO

Title: /vacuum/complexes bpinfecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 B 1 Cl 3 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: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1758.71903876 Eh
Zero-point correction 0.070128 Eh
Thermal correction to Energy 0.082772 Eh
Thermal correction to Enthalpy 0.083717 Eh
Thermal correction to Gibbs Free Energy 0.023724 Eh
Sum of electronic and zero-point Energies -1758.648911 Eh
Sum of electronic and thermal Energies -1758.636266 Eh
Sum of electronic and thermal Enthalpies -1758.635322 Eh
Sum of electronic and thermal Free Energies -1758.695314 Eh

Spin

S^2

S**2 before annihilation = 6.0165

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4531 0.2731 -0.4079 10.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0296 -125.8648 -119.2089 -1.0674 -0.4609 -0.4542

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