GENERAL INFO

Title: b_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194648
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C11H12Fe
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: -1690.24044560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2308 -0.0582 0.2819 0.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0246 -73.9356 -73.5703 0.0981 -0.6136 -0.0773

JOB |

Energies

Energy Value Units
SCF Done: -1690.24044560 Eh
Zero-point correction 0.197164 Eh
Thermal correction to Energy 0.207253 Eh
Thermal correction to Enthalpy 0.208198 Eh
Thermal correction to Gibbs Free Energy 0.161548 Eh
Sum of electronic and zero-point Energies -1690.043282 Eh
Sum of electronic and thermal Energies -1690.033192 Eh
Sum of electronic and thermal Enthalpies -1690.032248 Eh
Sum of electronic and thermal Free Energies -1690.078897 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2309 -0.0582 0.2819 0.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0246 -73.9356 -73.5703 0.0981 -0.6136 -0.0773

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