GENERAL INFO

Title: /model_system TS11_H-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315469
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: -1553.84207375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7348 -0.1748 -0.8588 5.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2586 -168.6750 -174.5151 7.3942 2.8938 -5.8058

JOB |

Energies

Energy Value Units
SCF Done: -1553.84207375 Eh
Zero-point correction 0.329074 Eh
Thermal correction to Energy 0.357240 Eh
Thermal correction to Enthalpy 0.358184 Eh
Thermal correction to Gibbs Free Energy 0.270550 Eh
Sum of electronic and zero-point Energies -1553.513000 Eh
Sum of electronic and thermal Energies -1553.484834 Eh
Sum of electronic and thermal Enthalpies -1553.483889 Eh
Sum of electronic and thermal Free Energies -1553.571524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7347 -0.1749 -0.8588 5.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2586 -168.6750 -174.5151 7.3943 2.8938 -5.8058

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