GENERAL INFO

Title: /M06L_BS1_optimized_structures m06l_pha_prod1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194290
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
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: -2742.30222424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6264 -0.3364 2.4253 4.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9926 -256.9104 -263.0530 0.4173 9.5953 -2.4015

JOB |

Energies

Energy Value Units
SCF Done: -2742.30222424 Eh
Zero-point correction 0.647490 Eh
Thermal correction to Energy 0.691678 Eh
Thermal correction to Enthalpy 0.692622 Eh
Thermal correction to Gibbs Free Energy 0.575649 Eh
Sum of electronic and zero-point Energies -2741.654734 Eh
Sum of electronic and thermal Energies -2741.610547 Eh
Sum of electronic and thermal Enthalpies -2741.609602 Eh
Sum of electronic and thermal Free Energies -2741.726575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6263 -0.3364 2.4253 4.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9925 -256.9104 -263.0529 0.4173 9.5953 -2.4015

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