GENERAL INFO

Title: /vacuum/complexes nh2fecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 3 Fe 1 N 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: -1560.74166903 Eh
Zero-point correction 0.026743 Eh
Thermal correction to Energy 0.035898 Eh
Thermal correction to Enthalpy 0.036842 Eh
Thermal correction to Gibbs Free Energy -0.011671 Eh
Sum of electronic and zero-point Energies -1560.714926 Eh
Sum of electronic and thermal Energies -1560.705771 Eh
Sum of electronic and thermal Enthalpies -1560.704827 Eh
Sum of electronic and thermal Free Energies -1560.753340 Eh

Spin

S^2

S**2 before annihilation = 8.7645

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3540 -0.0678 3.0237 3.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1357 -80.9636 -64.1723 0.1716 -0.3024 0.7271

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