GENERAL INFO

Title: /vacuum/complexes pf3fecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16852
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: -1 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2145.79984512 Eh
Zero-point correction 0.012631 Eh
Thermal correction to Energy 0.024679 Eh
Thermal correction to Enthalpy 0.025624 Eh
Thermal correction to Gibbs Free Energy -0.032405 Eh
Sum of electronic and zero-point Energies -2145.787214 Eh
Sum of electronic and thermal Energies -2145.775166 Eh
Sum of electronic and thermal Enthalpies -2145.774222 Eh
Sum of electronic and thermal Free Energies -2145.832250 Eh

Spin

S^2

S**2 before annihilation = 6.0147

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4630 0.1587 -0.5752 4.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2102 -104.4430 -104.5511 0.3960 -2.0396 -0.0001

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