GENERAL INFO

Title: /M06HF_BS1_optimized_structures m06hf_pha_prod1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194270
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RM06HF
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: -2741.18253956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6400 -1.9197 2.3442 4.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0575 -257.7519 -263.2257 0.4697 8.3689 -4.0587

JOB |

Energies

Energy Value Units
SCF Done: -2741.18253956 Eh
Zero-point correction 0.666311 Eh
Thermal correction to Energy 0.709336 Eh
Thermal correction to Enthalpy 0.710280 Eh
Thermal correction to Gibbs Free Energy 0.595548 Eh
Sum of electronic and zero-point Energies -2740.516228 Eh
Sum of electronic and thermal Energies -2740.473204 Eh
Sum of electronic and thermal Enthalpies -2740.472260 Eh
Sum of electronic and thermal Free Energies -2740.586992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6400 -1.9197 2.3442 4.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0575 -257.7519 -263.2256 0.4697 8.3689 -4.0587

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