GENERAL INFO

Title: /vacuum/metal_frag fecl3b3lyp_high
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Fe 1
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 6

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1504.64491442 Eh

Spin

S^2

S**2 before annihilation = 8.7651

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9033 1.1614 0.0000 2.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1696 -55.1772 -56.5292 -3.1351 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1504.64491442 Eh
Zero-point correction 0.003489 Eh
Thermal correction to Energy 0.009448 Eh
Thermal correction to Enthalpy 0.010393 Eh
Thermal correction to Gibbs Free Energy -0.030872 Eh
Sum of electronic and zero-point Energies -1504.641426 Eh
Sum of electronic and thermal Energies -1504.635466 Eh
Sum of electronic and thermal Enthalpies -1504.634522 Eh
Sum of electronic and thermal Free Energies -1504.675786 Eh

Spin

S^2

S**2 before annihilation = 8.7651

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0016 0.0000 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8192 -57.6687 -57.6720 0.0004 0.0000 0.0000

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