GENERAL INFO

Title: /model_system TS4_H-trans-chair-out
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315494
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: -1553.80538818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6204 -1.5616 -1.6213 8.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6249 -169.8606 -173.1506 8.7317 2.9840 -9.2263

JOB |

Energies

Energy Value Units
SCF Done: -1553.80538818 Eh
Zero-point correction 0.323307 Eh
Thermal correction to Energy 0.352192 Eh
Thermal correction to Enthalpy 0.353136 Eh
Thermal correction to Gibbs Free Energy 0.264253 Eh
Sum of electronic and zero-point Energies -1553.482081 Eh
Sum of electronic and thermal Energies -1553.453196 Eh
Sum of electronic and thermal Enthalpies -1553.452252 Eh
Sum of electronic and thermal Free Energies -1553.541135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6205 -1.5616 -1.6213 8.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6249 -169.8605 -173.1505 8.7317 2.9841 -9.2263

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