GENERAL INFO

Title: /M06_BS1_optimized_structures m06_pha_ts1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194284
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2741.23843178 Eh
Zero-point correction 0.640935 Eh
Thermal correction to Energy 0.685681 Eh
Thermal correction to Enthalpy 0.686625 Eh
Thermal correction to Gibbs Free Energy 0.568142 Eh
Sum of electronic and zero-point Energies -2740.597496 Eh
Sum of electronic and thermal Energies -2740.552750 Eh
Sum of electronic and thermal Enthalpies -2740.551806 Eh
Sum of electronic and thermal Free Energies -2740.670289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7801 -0.2980 -2.5925 4.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5628 -253.6065 -264.8500 -0.6623 11.4620 2.2097

JOB |

Energies

Energy Value Units
SCF Done: -2741.23843178 Eh
Zero-point correction 0.640935 Eh
Thermal correction to Energy 0.685681 Eh
Thermal correction to Enthalpy 0.686625 Eh
Thermal correction to Gibbs Free Energy 0.568142 Eh
Sum of electronic and zero-point Energies -2740.597496 Eh
Sum of electronic and thermal Energies -2740.552750 Eh
Sum of electronic and thermal Enthalpies -2740.551806 Eh
Sum of electronic and thermal Free Energies -2740.670290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7801 -0.2980 -2.5925 4.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5628 -253.6065 -264.8500 -0.6623 11.4619 2.2097

Report data Creative Commons License
This HTML file Creative Commons License