GENERAL INFO

Title: /model_system TS3_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315500
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H10O10Rh2
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

JOB |

Energies

Energy Value Units
SCF Done: -1320.35202621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5181 2.4913 2.2873 4.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6474 -125.0094 -137.5922 4.7466 -3.9851 2.1251

JOB |

Energies

Energy Value Units
SCF Done: -1320.35202621 Eh
Zero-point correction 0.201253 Eh
Thermal correction to Energy 0.224136 Eh
Thermal correction to Enthalpy 0.225080 Eh
Thermal correction to Gibbs Free Energy 0.147876 Eh
Sum of electronic and zero-point Energies -1320.150773 Eh
Sum of electronic and thermal Energies -1320.127890 Eh
Sum of electronic and thermal Enthalpies -1320.126946 Eh
Sum of electronic and thermal Free Energies -1320.204150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5181 2.4913 2.2873 4.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6474 -125.0094 -137.5922 4.7467 -3.9851 2.1251

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