GENERAL INFO

Title: /B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadprodr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194232
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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: -2967.36173574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1693 0.7833 0.2624 2.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.1513 -256.9035 -279.4277 8.3048 16.5032 -6.6484

JOB |

Energies

Energy Value Units
SCF Done: -2967.36173574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1693 0.7833 0.2624 2.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.1513 -256.9035 -279.4277 8.3048 16.5032 -6.6484

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