GENERAL INFO

Title: /M11_BS1_optimized_structures m11_pha_prod1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194263
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
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: -2741.04254326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8595 -2.0037 2.4230 4.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2994 -258.6842 -263.9495 0.1792 9.1884 -3.1964

JOB |

Energies

Energy Value Units
SCF Done: -2741.04254326 Eh
Zero-point correction 0.651301 Eh
Thermal correction to Energy 0.694641 Eh
Thermal correction to Enthalpy 0.695585 Eh
Thermal correction to Gibbs Free Energy 0.580503 Eh
Sum of electronic and zero-point Energies -2740.391242 Eh
Sum of electronic and thermal Energies -2740.347902 Eh
Sum of electronic and thermal Enthalpies -2740.346958 Eh
Sum of electronic and thermal Free Energies -2740.462041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8595 -2.0037 2.4230 4.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2994 -258.6842 -263.9495 0.1792 9.1884 -3.1964

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