GENERAL INFO

Title: COOHCOOH_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194603
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C12H10FeO4
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2028.19115448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 0.9763 0.7770 1.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1923 -101.5361 -101.4126 -3.9875 5.4132 11.0399

JOB |

Energies

Energy Value Units
SCF Done: -2028.19115448 Eh
Zero-point correction 0.200110 Eh
Thermal correction to Energy 0.214279 Eh
Thermal correction to Enthalpy 0.215223 Eh
Thermal correction to Gibbs Free Energy 0.157702 Eh
Sum of electronic and zero-point Energies -2027.991044 Eh
Sum of electronic and thermal Energies -2027.976876 Eh
Sum of electronic and thermal Enthalpies -2027.975931 Eh
Sum of electronic and thermal Free Energies -2028.033453 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 0.9763 0.7770 1.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1923 -101.5361 -101.4126 -3.9875 5.4132 11.0399

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