GENERAL INFO

Title: /model_system TS4_H-cis-boat-out
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315496
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: -1553.80517408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8957 -1.4147 -1.4858 8.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6248 -170.9623 -172.0156 11.5852 2.9082 -10.3106

JOB |

Energies

Energy Value Units
SCF Done: -1553.80517408 Eh
Zero-point correction 0.323595 Eh
Thermal correction to Energy 0.352366 Eh
Thermal correction to Enthalpy 0.353310 Eh
Thermal correction to Gibbs Free Energy 0.265032 Eh
Sum of electronic and zero-point Energies -1553.481579 Eh
Sum of electronic and thermal Energies -1553.452808 Eh
Sum of electronic and thermal Enthalpies -1553.451864 Eh
Sum of electronic and thermal Free Energies -1553.540142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8956 -1.4147 -1.4858 8.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6249 -170.9624 -172.0157 11.5852 2.9082 -10.3106

Report data Creative Commons License
This HTML file Creative Commons License