GENERAL INFO

Title: /model_system TS4_H-trans-chair-in
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315495
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C15H18O10Rh2
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1553.80664483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9746 -0.5326 1.0947 8.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3983 -162.7835 -175.5916 9.1960 -5.7312 0.8408

JOB |

Energies

Energy Value Units
SCF Done: -1553.80664483 Eh
Zero-point correction 0.323360 Eh
Thermal correction to Energy 0.352238 Eh
Thermal correction to Enthalpy 0.353182 Eh
Thermal correction to Gibbs Free Energy 0.264392 Eh
Sum of electronic and zero-point Energies -1553.483285 Eh
Sum of electronic and thermal Energies -1553.454407 Eh
Sum of electronic and thermal Enthalpies -1553.453463 Eh
Sum of electronic and thermal Free Energies -1553.542253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9746 -0.5326 1.0947 8.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3983 -162.7835 -175.5916 9.1960 -5.7312 0.8408

Report data Creative Commons License
This HTML file Creative Commons License