GENERAL INFO

Title: /model_system TS9_H-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315471
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C15H18O10Rh2
Calculation type: Single point Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1553.81347787 Eh
Zero-point correction 0.323827 Eh
Thermal correction to Energy 0.352812 Eh
Thermal correction to Enthalpy 0.353756 Eh
Thermal correction to Gibbs Free Energy 0.263666 Eh
Sum of electronic and zero-point Energies -1553.489651 Eh
Sum of electronic and thermal Energies -1553.460666 Eh
Sum of electronic and thermal Enthalpies -1553.459722 Eh
Sum of electronic and thermal Free Energies -1553.549811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7997 -5.4899 0.2982 10.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1326 -161.8072 -172.0166 18.9820 3.6012 -10.8742

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