GENERAL INFO

Title: f_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194640
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C12H10Fe
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: -1727.07996521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4639 0.1807 -0.9068 1.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6570 -77.5870 -76.4356 -0.4049 1.9117 -0.2107

JOB |

Energies

Energy Value Units
SCF Done: -1727.07996521 Eh
Zero-point correction 0.178270 Eh
Thermal correction to Energy 0.188819 Eh
Thermal correction to Enthalpy 0.189763 Eh
Thermal correction to Gibbs Free Energy 0.141796 Eh
Sum of electronic and zero-point Energies -1726.901695 Eh
Sum of electronic and thermal Energies -1726.891146 Eh
Sum of electronic and thermal Enthalpies -1726.890202 Eh
Sum of electronic and thermal Free Energies -1726.938169 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4639 0.1807 -0.9067 1.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6570 -77.5870 -76.4356 -0.4049 1.9117 -0.2107

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