GENERAL INFO

Title: /vacuum/complexes nchfecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 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 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1598.23038269 Eh
Zero-point correction 0.020462 Eh
Thermal correction to Energy 0.030412 Eh
Thermal correction to Enthalpy 0.031356 Eh
Thermal correction to Gibbs Free Energy -0.019861 Eh
Sum of electronic and zero-point Energies -1598.209921 Eh
Sum of electronic and thermal Energies -1598.199971 Eh
Sum of electronic and thermal Enthalpies -1598.199026 Eh
Sum of electronic and thermal Free Energies -1598.250244 Eh

Spin

S^2

S**2 before annihilation = 6.0161

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9530 -0.0020 7.6596 7.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6994 -90.5366 -53.3768 -0.0101 -7.9968 0.0452

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