GENERAL INFO

Title: /vacuum/complexes cnfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 Fe 1 N 1 O 4
Calculation type: Single point Structure
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: -670.262867230 Eh
Zero-point correction 0.041396 Eh
Thermal correction to Energy 0.053241 Eh
Thermal correction to Enthalpy 0.054185 Eh
Thermal correction to Gibbs Free Energy 0.001894 Eh
Sum of electronic and zero-point Energies -670.221472 Eh
Sum of electronic and thermal Energies -670.209626 Eh
Sum of electronic and thermal Enthalpies -670.208682 Eh
Sum of electronic and thermal Free Energies -670.260973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3325 -0.0140 -0.0075 5.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7232 -83.1399 -83.1052 0.0346 0.0209 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License