GENERAL INFO

Title: /vacuum/complexes pme3fecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 3 Fe 1 P 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1965.93312362 Eh
Zero-point correction 0.116890 Eh
Thermal correction to Energy 0.130973 Eh
Thermal correction to Enthalpy 0.131918 Eh
Thermal correction to Gibbs Free Energy 0.071667 Eh
Sum of electronic and zero-point Energies -1965.816233 Eh
Sum of electronic and thermal Energies -1965.802150 Eh
Sum of electronic and thermal Enthalpies -1965.801206 Eh
Sum of electronic and thermal Free Energies -1965.861456 Eh

Spin

S^2

S**2 before annihilation = 6.0128

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7715 8.1174 0.0000 8.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6303 -103.3521 -112.6860 -5.5142 0.0000 0.0000

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