GENERAL INFO

Title: /model_system IM_H-trans-chair-in-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315464
Program: Gaussian 16 ES64L-G16RevA.03
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: -1553.81377778 Eh
Zero-point correction 0.326056 Eh
Thermal correction to Energy 0.356035 Eh
Thermal correction to Enthalpy 0.356979 Eh
Thermal correction to Gibbs Free Energy 0.264126 Eh
Sum of electronic and zero-point Energies -1553.487721 Eh
Sum of electronic and thermal Energies -1553.457743 Eh
Sum of electronic and thermal Enthalpies -1553.456798 Eh
Sum of electronic and thermal Free Energies -1553.549651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2046 -3.1664 0.2143 10.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7233 -162.8866 -178.3329 25.3415 -0.8524 -3.5892

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