GENERAL INFO

Title: /vacuum/complexes fenilomefecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 Cl 3 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: -1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1850.95686133 Eh
Zero-point correction 0.125498 Eh
Thermal correction to Energy 0.139841 Eh
Thermal correction to Enthalpy 0.140786 Eh
Thermal correction to Gibbs Free Energy 0.078293 Eh
Sum of electronic and zero-point Energies -1850.831363 Eh
Sum of electronic and thermal Energies -1850.817020 Eh
Sum of electronic and thermal Enthalpies -1850.816076 Eh
Sum of electronic and thermal Free Energies -1850.878568 Eh

Spin

S^2

S**2 before annihilation = 8.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8314 -0.8367 -0.0077 8.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5296 -116.2203 -121.9373 7.1839 -0.0520 -0.0196

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