GENERAL INFO

Title: /model_system TS4_H-trans-boat-out
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315492
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: -1553.80137882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1439 -1.8482 -1.5781 9.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3903 -169.0109 -174.1303 6.7561 8.2512 -9.9365

JOB |

Energies

Energy Value Units
SCF Done: -1553.80137882 Eh
Zero-point correction 0.322680 Eh
Thermal correction to Energy 0.351793 Eh
Thermal correction to Enthalpy 0.352737 Eh
Thermal correction to Gibbs Free Energy 0.262321 Eh
Sum of electronic and zero-point Energies -1553.478699 Eh
Sum of electronic and thermal Energies -1553.449586 Eh
Sum of electronic and thermal Enthalpies -1553.448642 Eh
Sum of electronic and thermal Free Energies -1553.539058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1439 -1.8482 -1.5781 9.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3905 -169.0109 -174.1303 6.7561 8.2513 -9.9365

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