GENERAL INFO

Title: /model_system TS5_H-trans-chair-out
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315486
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: -1553.81347208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0921 -1.6224 -1.1206 8.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5583 -167.2944 -174.6309 9.6133 1.7840 -9.1519

JOB |

Energies

Energy Value Units
SCF Done: -1553.81347208 Eh
Zero-point correction 0.328626 Eh
Thermal correction to Energy 0.356989 Eh
Thermal correction to Enthalpy 0.357934 Eh
Thermal correction to Gibbs Free Energy 0.271400 Eh
Sum of electronic and zero-point Energies -1553.484846 Eh
Sum of electronic and thermal Energies -1553.456483 Eh
Sum of electronic and thermal Enthalpies -1553.455538 Eh
Sum of electronic and thermal Free Energies -1553.542072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0922 -1.6224 -1.1206 8.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5586 -167.2945 -174.6309 9.6133 1.7840 -9.1519

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