GENERAL INFO

Title: /M06L_BS1_optimized_structures ga_m06l_dmadprod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194288
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2966.97467237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6258 0.7556 0.3933 2.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7161 -256.3964 -277.0509 8.8605 16.9748 -7.0420

JOB |

Energies

Energy Value Units
SCF Done: -2966.97467237 Eh
Zero-point correction 0.651950 Eh
Thermal correction to Energy 0.700778 Eh
Thermal correction to Enthalpy 0.701722 Eh
Thermal correction to Gibbs Free Energy 0.573391 Eh
Sum of electronic and zero-point Energies -2966.322723 Eh
Sum of electronic and thermal Energies -2966.273895 Eh
Sum of electronic and thermal Enthalpies -2966.272951 Eh
Sum of electronic and thermal Free Energies -2966.401282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6258 0.7556 0.3932 2.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7161 -256.3964 -277.0509 8.8605 16.9748 -7.0419

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