GENERAL INFO

Title: /model_system TS5_H-trans-boat-in
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315485
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C15H18O10Rh2
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: -1553.80658558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2023 -0.9950 1.5708 8.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7767 -162.6909 -176.2135 10.3899 -5.6951 1.2062

JOB |

Energies

Energy Value Units
SCF Done: -1553.80658558 Eh
Zero-point correction 0.328285 Eh
Thermal correction to Energy 0.356924 Eh
Thermal correction to Enthalpy 0.357868 Eh
Thermal correction to Gibbs Free Energy 0.270086 Eh
Sum of electronic and zero-point Energies -1553.478301 Eh
Sum of electronic and thermal Energies -1553.449661 Eh
Sum of electronic and thermal Enthalpies -1553.448717 Eh
Sum of electronic and thermal Free Energies -1553.536500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2023 -0.9950 1.5708 8.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7767 -162.6909 -176.2135 10.3899 -5.6951 1.2062

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