GENERAL INFO

Title: /model_system TS8_H-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315472
Program: Gaussian 16 ES64L-G16RevC.01
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: -1553.81952789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6767 -2.8996 -1.1657 10.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5442 -166.1914 -170.4098 15.0313 5.3741 -5.3063

JOB |

Energies

Energy Value Units
SCF Done: -1553.81952789 Eh
Zero-point correction 0.326961 Eh
Thermal correction to Energy 0.355888 Eh
Thermal correction to Enthalpy 0.356833 Eh
Thermal correction to Gibbs Free Energy 0.266326 Eh
Sum of electronic and zero-point Energies -1553.492567 Eh
Sum of electronic and thermal Energies -1553.463640 Eh
Sum of electronic and thermal Enthalpies -1553.462695 Eh
Sum of electronic and thermal Free Energies -1553.553202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6767 -2.8996 -1.1657 10.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5442 -166.1915 -170.4098 15.0313 5.3741 -5.3063

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