GENERAL INFO

Title: k_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194630
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C11H10FeO2
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: -1839.55241629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7717 1.6728 -1.3329 2.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8693 -88.1254 -81.4632 -2.3661 3.2005 5.9430

JOB |

Energies

Energy Value Units
SCF Done: -1839.55241629 Eh
Zero-point correction 0.184902 Eh
Thermal correction to Energy 0.196118 Eh
Thermal correction to Enthalpy 0.197062 Eh
Thermal correction to Gibbs Free Energy 0.147291 Eh
Sum of electronic and zero-point Energies -1839.367514 Eh
Sum of electronic and thermal Energies -1839.356299 Eh
Sum of electronic and thermal Enthalpies -1839.355354 Eh
Sum of electronic and thermal Free Energies -1839.405125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7717 1.6728 -1.3329 2.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8693 -88.1254 -81.4631 -2.3661 3.2005 5.9430

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