GENERAL INFO

Title: /model_system TS5_H-trans-boat-out
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315484
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: -1553.80665309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7594 -1.6773 -1.5034 9.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2480 -165.5739 -175.4887 10.0320 4.4670 -7.3856

JOB |

Energies

Energy Value Units
SCF Done: -1553.80665309 Eh
Zero-point correction 0.328432 Eh
Thermal correction to Energy 0.357064 Eh
Thermal correction to Enthalpy 0.358008 Eh
Thermal correction to Gibbs Free Energy 0.270111 Eh
Sum of electronic and zero-point Energies -1553.478221 Eh
Sum of electronic and thermal Energies -1553.449589 Eh
Sum of electronic and thermal Enthalpies -1553.448645 Eh
Sum of electronic and thermal Free Energies -1553.536542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7594 -1.6773 -1.5034 9.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2480 -165.5739 -175.4887 10.0320 4.4670 -7.3856

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