GENERAL INFO

Title: /model_system TS5_H-cis-boat-in
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315489
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: -1553.80991000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3455 -0.5869 1.7553 7.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2618 -162.6252 -176.2303 10.8462 -4.6989 1.1881

JOB |

Energies

Energy Value Units
SCF Done: -1553.80991000 Eh
Zero-point correction 0.328190 Eh
Thermal correction to Energy 0.356854 Eh
Thermal correction to Enthalpy 0.357799 Eh
Thermal correction to Gibbs Free Energy 0.270061 Eh
Sum of electronic and zero-point Energies -1553.481720 Eh
Sum of electronic and thermal Energies -1553.453056 Eh
Sum of electronic and thermal Enthalpies -1553.452111 Eh
Sum of electronic and thermal Free Energies -1553.539849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3455 -0.5869 1.7554 7.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2618 -162.6252 -176.2303 10.8462 -4.6989 1.1881

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