GENERAL INFO

Title: /vacuum/complexes pf3fecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 2 F 3 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: -1685.07215447 Eh
Zero-point correction 0.012494 Eh
Thermal correction to Energy 0.022389 Eh
Thermal correction to Enthalpy 0.023333 Eh
Thermal correction to Gibbs Free Energy -0.030102 Eh
Sum of electronic and zero-point Energies -1685.059660 Eh
Sum of electronic and thermal Energies -1685.049765 Eh
Sum of electronic and thermal Enthalpies -1685.048821 Eh
Sum of electronic and thermal Free Energies -1685.102257 Eh

Spin

S^2

S**2 before annihilation = 8.7697

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7183 0.0002 -1.7824 1.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3248 -60.5700 -60.7678 0.0002 1.7089 -0.0001

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