GENERAL INFO

Title: /M06L_BS1_optimized_structures m06l_cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194293
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C12H36Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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: -2433.92229604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0201 3.7953 3.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5362 -206.5758 -244.3746 -0.0654 0.0098 0.0306

JOB |

Energies

Energy Value Units
SCF Done: -2433.92229604 Eh
Zero-point correction 0.534262 Eh
Thermal correction to Energy 0.571870 Eh
Thermal correction to Enthalpy 0.572814 Eh
Thermal correction to Gibbs Free Energy 0.470047 Eh
Sum of electronic and zero-point Energies -2433.388034 Eh
Sum of electronic and thermal Energies -2433.350426 Eh
Sum of electronic and thermal Enthalpies -2433.349482 Eh
Sum of electronic and thermal Free Energies -2433.452249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0202 3.7953 3.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5362 -206.5758 -244.3746 -0.0655 0.0098 0.0306

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