GENERAL INFO

Title: a_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194650
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C10H10Fe
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: -1650.91246623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0021 -0.0001 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9294 -67.2063 -67.1997 -0.0160 0.1202 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1650.91246623 Eh
Zero-point correction 0.169199 Eh
Thermal correction to Energy 0.177638 Eh
Thermal correction to Enthalpy 0.178582 Eh
Thermal correction to Gibbs Free Energy 0.135458 Eh
Sum of electronic and zero-point Energies -1650.743267 Eh
Sum of electronic and thermal Energies -1650.734828 Eh
Sum of electronic and thermal Enthalpies -1650.733884 Eh
Sum of electronic and thermal Free Energies -1650.777009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0021 -0.0001 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9295 -67.2063 -67.1997 -0.0161 0.1202 -0.0045

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