GENERAL INFO

Title: g_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194638
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C11H12FeO
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: -1765.47082809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0358 -0.1461 0.7069 1.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0550 -78.6250 -71.4895 -0.1325 0.5233 -1.4643

JOB |

Energies

Energy Value Units
SCF Done: -1765.47082809 Eh
Zero-point correction 0.202171 Eh
Thermal correction to Energy 0.213423 Eh
Thermal correction to Enthalpy 0.214367 Eh
Thermal correction to Gibbs Free Energy 0.164553 Eh
Sum of electronic and zero-point Energies -1765.268657 Eh
Sum of electronic and thermal Energies -1765.257405 Eh
Sum of electronic and thermal Enthalpies -1765.256461 Eh
Sum of electronic and thermal Free Energies -1765.306275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0358 -0.1461 0.7069 1.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0549 -78.6250 -71.4895 -0.1324 0.5233 -1.4644

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