GENERAL INFO

Title: /vacuum/complexes pcl3fecl3-bai_new2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 6 Fe 1 P 1
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3226.81289534 Eh

Spin

S^2

S**2 before annihilation = 6.0176

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1563 0.5025 -0.1118 6.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4255 -127.4408 -128.0630 -1.7934 0.4995 0.0392

JOB |

Energies

Energy Value Units
SCF Done: -3226.81289534 Eh
Zero-point correction 0.008299 Eh
Thermal correction to Energy 0.020986 Eh
Thermal correction to Enthalpy 0.021930 Eh
Thermal correction to Gibbs Free Energy -0.038072 Eh
Sum of electronic and zero-point Energies -3226.804596 Eh
Sum of electronic and thermal Energies -3226.791910 Eh
Sum of electronic and thermal Enthalpies -3226.790965 Eh
Sum of electronic and thermal Free Energies -3226.850967 Eh

Spin

S^2

S**2 before annihilation = 6.0176

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1563 0.5025 -0.1118 6.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4255 -127.4408 -128.0630 -1.7934 0.4995 0.0392

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