GENERAL INFO

Title: /vacuum/complexes omefecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 2 Fe 1 O 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: -1159.56288030 Eh
Zero-point correction 0.043621 Eh
Thermal correction to Energy 0.051653 Eh
Thermal correction to Enthalpy 0.052598 Eh
Thermal correction to Gibbs Free Energy 0.006637 Eh
Sum of electronic and zero-point Energies -1159.519259 Eh
Sum of electronic and thermal Energies -1159.511227 Eh
Sum of electronic and thermal Enthalpies -1159.510283 Eh
Sum of electronic and thermal Free Energies -1159.556244 Eh

Spin

S^2

S**2 before annihilation = 8.7659

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0087 -1.2485 0.0001 3.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1716 -58.2949 -50.7658 4.6517 -0.0009 -0.0007

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