GENERAL INFO

Title: /model_system TS5_H-cis-chair-in
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315491
Program: Gaussian 16 ES64L-G16RevB.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: -1553.81016789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8894 -1.9803 1.5600 9.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4047 -162.7756 -176.7916 13.2610 -4.5429 1.8041

JOB |

Energies

Energy Value Units
SCF Done: -1553.81016789 Eh
Zero-point correction 0.328666 Eh
Thermal correction to Energy 0.356987 Eh
Thermal correction to Enthalpy 0.357931 Eh
Thermal correction to Gibbs Free Energy 0.271460 Eh
Sum of electronic and zero-point Energies -1553.481502 Eh
Sum of electronic and thermal Energies -1553.453181 Eh
Sum of electronic and thermal Enthalpies -1553.452237 Eh
Sum of electronic and thermal Free Energies -1553.538708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8894 -1.9803 1.5600 9.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4048 -162.7757 -176.7916 13.2610 -4.5429 1.8042

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