GENERAL INFO

Title: /vacuum/complexes h2fecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 3 Fe 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: -1 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1505.98288220 Eh
Zero-point correction 0.014987 Eh
Thermal correction to Energy 0.023308 Eh
Thermal correction to Enthalpy 0.024252 Eh
Thermal correction to Gibbs Free Energy -0.022479 Eh
Sum of electronic and zero-point Energies -1505.967895 Eh
Sum of electronic and thermal Energies -1505.959574 Eh
Sum of electronic and thermal Enthalpies -1505.958630 Eh
Sum of electronic and thermal Free Energies -1506.005361 Eh

Spin

S^2

S**2 before annihilation = 6.0124

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.3148 0.6257 0.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7976 -76.7282 -58.7780 -0.0022 0.0010 0.2729

Report data Creative Commons License
This HTML file Creative Commons License