GENERAL INFO

Title: /BP86_BS1_optimized_structures gabN_bmodm_ts1_phA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194319
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Geometry optimization TS
Method(s): RBP86
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: -2742.81108493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5756 -0.2071 -2.3760 4.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.0027 -251.9265 -264.1647 0.1556 10.7483 1.7436

JOB |

Energies

Energy Value Units
SCF Done: -2742.81108493 Eh
Zero-point correction 0.625497 Eh
Thermal correction to Energy 0.671911 Eh
Thermal correction to Enthalpy 0.672856 Eh
Thermal correction to Gibbs Free Energy 0.549005 Eh
Sum of electronic and zero-point Energies -2742.185588 Eh
Sum of electronic and thermal Energies -2742.139174 Eh
Sum of electronic and thermal Enthalpies -2742.138229 Eh
Sum of electronic and thermal Free Energies -2742.262080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5756 -0.2071 -2.3760 4.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.0027 -251.9265 -264.1647 0.1556 10.7483 1.7436

Report data Creative Commons License
This HTML file Creative Commons License