GENERAL INFO

Title: /model_system TS10_H-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315470
Program: Gaussian 16 ES64L-G16RevC.01
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: -1553.83786435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0630 -0.9000 1.0945 6.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9431 -172.9311 -169.6919 -7.8505 3.9447 5.5394

JOB |

Energies

Energy Value Units
SCF Done: -1553.83786435 Eh
Zero-point correction 0.327983 Eh
Thermal correction to Energy 0.356411 Eh
Thermal correction to Enthalpy 0.357355 Eh
Thermal correction to Gibbs Free Energy 0.268985 Eh
Sum of electronic and zero-point Energies -1553.509881 Eh
Sum of electronic and thermal Energies -1553.481453 Eh
Sum of electronic and thermal Enthalpies -1553.480509 Eh
Sum of electronic and thermal Free Energies -1553.568879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0630 -0.9000 1.0945 6.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9431 -172.9311 -169.6919 -7.8504 3.9446 5.5394

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