GENERAL INFO

Title: /model_system TS5_H-cis-chair-out
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315490
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: -1553.81021148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3693 -2.3199 -1.9550 9.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8758 -163.5208 -178.3335 13.4803 6.1473 -7.5234

JOB |

Energies

Energy Value Units
SCF Done: -1553.81021148 Eh
Zero-point correction 0.328670 Eh
Thermal correction to Energy 0.357063 Eh
Thermal correction to Enthalpy 0.358007 Eh
Thermal correction to Gibbs Free Energy 0.271149 Eh
Sum of electronic and zero-point Energies -1553.481542 Eh
Sum of electronic and thermal Energies -1553.453149 Eh
Sum of electronic and thermal Enthalpies -1553.452205 Eh
Sum of electronic and thermal Free Energies -1553.539062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3693 -2.3199 -1.9550 9.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8758 -163.5208 -178.3335 13.4803 6.1473 -7.5234

Report data Creative Commons License
This HTML file Creative Commons License