GENERAL INFO

Title: /vacuum/complexes pme3fecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16832
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: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1965.81933735 Eh
Zero-point correction 0.118604 Eh
Thermal correction to Energy 0.132941 Eh
Thermal correction to Enthalpy 0.133885 Eh
Thermal correction to Gibbs Free Energy 0.072966 Eh
Sum of electronic and zero-point Energies -1965.700734 Eh
Sum of electronic and thermal Energies -1965.686397 Eh
Sum of electronic and thermal Enthalpies -1965.685452 Eh
Sum of electronic and thermal Free Energies -1965.746372 Eh

Spin

S^2

S**2 before annihilation = 8.7658

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5743 0.0126 0.0065 7.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1179 -93.1150 -93.1147 -0.0415 -0.0172 0.0008

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