GENERAL INFO

Title: /vacuum/complexes ph3feco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 3 Fe 1 O 4 P 1
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -920.474659929 Eh
Zero-point correction 0.062010 Eh
Thermal correction to Energy 0.074556 Eh
Thermal correction to Enthalpy 0.075500 Eh
Thermal correction to Gibbs Free Energy 0.021349 Eh
Sum of electronic and zero-point Energies -920.412650 Eh
Sum of electronic and thermal Energies -920.400104 Eh
Sum of electronic and thermal Enthalpies -920.399160 Eh
Sum of electronic and thermal Free Energies -920.453311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9284 0.0030 -0.0002 3.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4707 -79.5208 -79.5050 -0.0141 -0.0040 0.0004

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