GENERAL INFO

Title: /vacuum/complexes pcl3fecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 5 Fe 1 P 1
Calculation type: Single point TS
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: -2766.10329349 Eh
Zero-point correction 0.008591 Eh
Thermal correction to Energy 0.019617 Eh
Thermal correction to Enthalpy 0.020561 Eh
Thermal correction to Gibbs Free Energy -0.036114 Eh
Sum of electronic and zero-point Energies -2766.094702 Eh
Sum of electronic and thermal Energies -2766.083677 Eh
Sum of electronic and thermal Enthalpies -2766.082732 Eh
Sum of electronic and thermal Free Energies -2766.139408 Eh

Spin

S^2

S**2 before annihilation = 8.7695

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2866 -0.0006 -1.4270 1.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6919 -80.9189 -79.6303 0.0007 -2.1981 0.0000

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