GENERAL INFO

Title: /model_system TS13_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315467
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C9H12O10Rh2
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: -1321.58891254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8014 -0.1285 0.5587 4.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3161 -131.9027 -142.4883 6.8511 -7.4049 0.9690

JOB |

Energies

Energy Value Units
SCF Done: -1321.58891254 Eh
Zero-point correction 0.221351 Eh
Thermal correction to Energy 0.244082 Eh
Thermal correction to Enthalpy 0.245027 Eh
Thermal correction to Gibbs Free Energy 0.170588 Eh
Sum of electronic and zero-point Energies -1321.367562 Eh
Sum of electronic and thermal Energies -1321.344830 Eh
Sum of electronic and thermal Enthalpies -1321.343886 Eh
Sum of electronic and thermal Free Energies -1321.418324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8015 -0.1285 0.5587 4.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3160 -131.9026 -142.4883 6.8510 -7.4049 0.9690

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