GENERAL INFO

Title: /vacuum/complexes nme3fecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 2 Fe 1 N 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: -1218.66047091 Eh
Zero-point correction 0.126480 Eh
Thermal correction to Energy 0.136351 Eh
Thermal correction to Enthalpy 0.137295 Eh
Thermal correction to Gibbs Free Energy 0.088103 Eh
Sum of electronic and zero-point Energies -1218.533990 Eh
Sum of electronic and thermal Energies -1218.524120 Eh
Sum of electronic and thermal Enthalpies -1218.523176 Eh
Sum of electronic and thermal Free Energies -1218.572368 Eh

Spin

S^2

S**2 before annihilation = 8.7651

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5833 -0.0060 -0.4107 5.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2560 -59.7340 -57.0739 0.0080 -0.7576 -0.0008

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