GENERAL INFO

Title: /vacuum/complexes nchfecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16029
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: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1598.10687486 Eh
Zero-point correction 0.021807 Eh
Thermal correction to Energy 0.031073 Eh
Thermal correction to Enthalpy 0.032018 Eh
Thermal correction to Gibbs Free Energy -0.016841 Eh
Sum of electronic and zero-point Energies -1598.085068 Eh
Sum of electronic and thermal Energies -1598.075801 Eh
Sum of electronic and thermal Enthalpies -1598.074857 Eh
Sum of electronic and thermal Free Energies -1598.123716 Eh

Spin

S^2

S**2 before annihilation = 8.7666

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6707 0.1277 0.0748 7.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4267 -71.9442 -71.9487 0.5529 0.3262 0.0034

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