GENERAL INFO

Title: /vacuum/complexes ph3fecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 2 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 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1387.27104385 Eh
Zero-point correction 0.029586 Eh
Thermal correction to Energy 0.037457 Eh
Thermal correction to Enthalpy 0.038401 Eh
Thermal correction to Gibbs Free Energy -0.008479 Eh
Sum of electronic and zero-point Energies -1387.241458 Eh
Sum of electronic and thermal Energies -1387.233587 Eh
Sum of electronic and thermal Enthalpies -1387.232643 Eh
Sum of electronic and thermal Free Energies -1387.279522 Eh

Spin

S^2

S**2 before annihilation = 8.7678

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0746 -0.0086 -0.5755 6.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4385 -48.9276 -47.9670 -0.0227 0.6679 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License