GENERAL INFO

Title: /model_system TS4_H-trans-boat-in
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315493
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C15H18O10Rh2
Calculation type: Single point Structure
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: -1553.80212171 Eh
Zero-point correction 0.322590 Eh
Thermal correction to Energy 0.351703 Eh
Thermal correction to Enthalpy 0.352647 Eh
Thermal correction to Gibbs Free Energy 0.262448 Eh
Sum of electronic and zero-point Energies -1553.479532 Eh
Sum of electronic and thermal Energies -1553.450419 Eh
Sum of electronic and thermal Enthalpies -1553.449475 Eh
Sum of electronic and thermal Free Energies -1553.539674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7950 -0.7093 1.3966 8.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8819 -166.2328 -171.6756 7.3729 -2.1718 -1.6562

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