GENERAL INFO

Title: /vacuum/complexes brfecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Br 1 Cl 3 Fe 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: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1518.19961997 Eh
Zero-point correction 0.003004 Eh
Thermal correction to Energy 0.011776 Eh
Thermal correction to Enthalpy 0.012720 Eh
Thermal correction to Gibbs Free Energy -0.036679 Eh
Sum of electronic and zero-point Energies -1518.196616 Eh
Sum of electronic and thermal Energies -1518.187844 Eh
Sum of electronic and thermal Enthalpies -1518.186900 Eh
Sum of electronic and thermal Free Energies -1518.236298 Eh

Spin

S^2

S**2 before annihilation = 6.0080

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7356 0.0220 0.0009 2.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8465 -103.3451 -102.0439 1.0020 -0.0055 -0.0017

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