GENERAL INFO

Title: l_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194628
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C12H12FeO
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: -1803.60739097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6590 2.5829 -1.8974 3.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8439 -88.6560 -89.3801 -4.6874 2.6463 9.2509

JOB |

Energies

Energy Value Units
SCF Done: -1803.60739097 Eh
Zero-point correction 0.206972 Eh
Thermal correction to Energy 0.218904 Eh
Thermal correction to Enthalpy 0.219848 Eh
Thermal correction to Gibbs Free Energy 0.168838 Eh
Sum of electronic and zero-point Energies -1803.400419 Eh
Sum of electronic and thermal Energies -1803.388487 Eh
Sum of electronic and thermal Enthalpies -1803.387543 Eh
Sum of electronic and thermal Free Energies -1803.438553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6590 2.5829 -1.8974 3.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8438 -88.6560 -89.3801 -4.6874 2.6463 9.2510

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