GENERAL INFO

Title: /vacuum/complexes hfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 1 Fe 1 O 4
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -577.986490413 Eh
Zero-point correction 0.040202 Eh
Thermal correction to Energy 0.049878 Eh
Thermal correction to Enthalpy 0.050823 Eh
Thermal correction to Gibbs Free Energy 0.003611 Eh
Sum of electronic and zero-point Energies -577.946289 Eh
Sum of electronic and thermal Energies -577.936612 Eh
Sum of electronic and thermal Enthalpies -577.935668 Eh
Sum of electronic and thermal Free Energies -577.982880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0011 0.6244 0.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0310 -77.0144 -72.4397 -0.0002 0.0028 -0.0003

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