GENERAL INFO

Title: /vacuum/complexes ifecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 I 1 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: -1516.24050002 Eh
Zero-point correction 0.003008 Eh
Thermal correction to Energy 0.011791 Eh
Thermal correction to Enthalpy 0.012735 Eh
Thermal correction to Gibbs Free Energy -0.037313 Eh
Sum of electronic and zero-point Energies -1516.237492 Eh
Sum of electronic and thermal Energies -1516.228709 Eh
Sum of electronic and thermal Enthalpies -1516.227765 Eh
Sum of electronic and thermal Free Energies -1516.277813 Eh

Spin

S^2

S**2 before annihilation = 6.0084

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5883 0.0016 -0.4654 4.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1916 -108.7687 -108.0118 0.0014 -1.4456 0.0029

Report data Creative Commons License
This HTML file Creative Commons License