GENERAL INFO

Title: /vacuum/complexes h2feco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -578.479322285 Eh
Zero-point correction 0.049763 Eh
Thermal correction to Energy 0.060319 Eh
Thermal correction to Enthalpy 0.061263 Eh
Thermal correction to Gibbs Free Energy 0.012569 Eh
Sum of electronic and zero-point Energies -578.429559 Eh
Sum of electronic and thermal Energies -578.419004 Eh
Sum of electronic and thermal Enthalpies -578.418059 Eh
Sum of electronic and thermal Free Energies -578.466753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0806 -1.5564 1.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7406 -64.9486 -56.6736 0.0002 0.0042 -0.4381

Report data Creative Commons License
This HTML file Creative Commons License