GENERAL INFO

Title: /model_system TS4_H-cis-boat-in
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315497
Program: Gaussian 09 AM64L-G09RevD.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: -1553.80492250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0506 -0.0743 1.4815 7.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7057 -163.4863 -174.6115 12.3118 -5.4937 1.4356

JOB |

Energies

Energy Value Units
SCF Done: -1553.80492250 Eh
Zero-point correction 0.324696 Eh
Thermal correction to Energy 0.353302 Eh
Thermal correction to Enthalpy 0.354246 Eh
Thermal correction to Gibbs Free Energy 0.266471 Eh
Sum of electronic and zero-point Energies -1553.480227 Eh
Sum of electronic and thermal Energies -1553.451620 Eh
Sum of electronic and thermal Enthalpies -1553.450676 Eh
Sum of electronic and thermal Free Energies -1553.538452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0507 -0.0743 1.4815 7.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7057 -163.4862 -174.6115 12.3119 -5.4937 1.4355

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