GENERAL INFO

Title: /vacuum/complexes sime3fecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 2 Fe 1 Si 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: -1453.67828156 Eh
Zero-point correction 0.113312 Eh
Thermal correction to Energy 0.126838 Eh
Thermal correction to Enthalpy 0.127783 Eh
Thermal correction to Gibbs Free Energy 0.067731 Eh
Sum of electronic and zero-point Energies -1453.564969 Eh
Sum of electronic and thermal Energies -1453.551443 Eh
Sum of electronic and thermal Enthalpies -1453.550499 Eh
Sum of electronic and thermal Free Energies -1453.610550 Eh

Spin

S^2

S**2 before annihilation = 8.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5084 0.0018 -1.2505 4.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9307 -84.8119 -72.0222 0.0043 2.3497 -0.0001

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