GENERAL INFO

Title: /M11_BS1_optimized_structures m11_cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194266
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C12H36Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RM11
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2432.82260497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0063 3.9067 3.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2634 -209.2888 -245.4638 -0.0343 0.0007 0.0265

JOB |

Energies

Energy Value Units
SCF Done: -2432.82260497 Eh
Zero-point correction 0.537353 Eh
Thermal correction to Energy 0.574165 Eh
Thermal correction to Enthalpy 0.575109 Eh
Thermal correction to Gibbs Free Energy 0.474411 Eh
Sum of electronic and zero-point Energies -2432.285252 Eh
Sum of electronic and thermal Energies -2432.248440 Eh
Sum of electronic and thermal Enthalpies -2432.247496 Eh
Sum of electronic and thermal Free Energies -2432.348194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0063 3.9067 3.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2635 -209.2888 -245.4638 -0.0343 0.0007 0.0265

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