GENERAL INFO

Title: o_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194622
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C10H9ClFe
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: -2110.51834267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4821 0.3035 -1.6687 1.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9651 -77.9469 -83.5199 -0.5658 3.0630 1.0598

JOB |

Energies

Energy Value Units
SCF Done: -2110.51834267 Eh
Zero-point correction 0.159691 Eh
Thermal correction to Energy 0.169382 Eh
Thermal correction to Enthalpy 0.170326 Eh
Thermal correction to Gibbs Free Energy 0.123810 Eh
Sum of electronic and zero-point Energies -2110.358651 Eh
Sum of electronic and thermal Energies -2110.348960 Eh
Sum of electronic and thermal Enthalpies -2110.348016 Eh
Sum of electronic and thermal Free Energies -2110.394533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4821 0.3036 -1.6687 1.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9650 -77.9469 -83.5199 -0.5658 3.0630 1.0598

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