GENERAL INFO

Title: /model_system TS4_H-cis-chair-in
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315499
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: -1553.80849710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3286 -1.1421 1.3773 8.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7651 -163.3166 -174.7288 8.6784 -1.7366 -0.6386

JOB |

Energies

Energy Value Units
SCF Done: -1553.80849710 Eh
Zero-point correction 0.323526 Eh
Thermal correction to Energy 0.352179 Eh
Thermal correction to Enthalpy 0.353124 Eh
Thermal correction to Gibbs Free Energy 0.265076 Eh
Sum of electronic and zero-point Energies -1553.484971 Eh
Sum of electronic and thermal Energies -1553.456318 Eh
Sum of electronic and thermal Enthalpies -1553.455373 Eh
Sum of electronic and thermal Free Energies -1553.543421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3285 -1.1421 1.3773 8.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7651 -163.3167 -174.7288 8.6784 -1.7367 -0.6386

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