GENERAL INFO

Title: /vacuum/complexes pf3fecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 F 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: -2145.64966730 Eh
Zero-point correction 0.013442 Eh
Thermal correction to Energy 0.025082 Eh
Thermal correction to Enthalpy 0.026027 Eh
Thermal correction to Gibbs Free Energy -0.030273 Eh
Sum of electronic and zero-point Energies -2145.636225 Eh
Sum of electronic and thermal Energies -2145.624585 Eh
Sum of electronic and thermal Enthalpies -2145.623641 Eh
Sum of electronic and thermal Free Energies -2145.679940 Eh

Spin

S^2

S**2 before annihilation = 8.7688

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9981 -0.0044 -0.0026 1.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0660 -86.6773 -86.6679 -0.0126 -0.0125 -0.0001

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