GENERAL INFO

Title: /model_system TS8_H-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315480
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: -1553.82342209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0620 -2.0820 -1.6451 10.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1361 -164.7147 -172.8242 14.2937 7.5889 -2.6098

JOB |

Energies

Energy Value Units
SCF Done: -1553.82342209 Eh
Zero-point correction 0.326625 Eh
Thermal correction to Energy 0.355565 Eh
Thermal correction to Enthalpy 0.356509 Eh
Thermal correction to Gibbs Free Energy 0.266882 Eh
Sum of electronic and zero-point Energies -1553.496797 Eh
Sum of electronic and thermal Energies -1553.467857 Eh
Sum of electronic and thermal Enthalpies -1553.466913 Eh
Sum of electronic and thermal Free Energies -1553.556540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0620 -2.0820 -1.6451 10.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1361 -164.7146 -172.8242 14.2938 7.5889 -2.6098

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