GENERAL INFO

Title: /model_system TS7_H-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315481
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: -1553.82305382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2967 -3.5749 -1.8685 10.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7735 -165.0568 -172.5239 18.2073 6.1187 -2.0567

JOB |

Energies

Energy Value Units
SCF Done: -1553.82305382 Eh
Zero-point correction 0.324010 Eh
Thermal correction to Energy 0.352928 Eh
Thermal correction to Enthalpy 0.353872 Eh
Thermal correction to Gibbs Free Energy 0.264511 Eh
Sum of electronic and zero-point Energies -1553.499044 Eh
Sum of electronic and thermal Energies -1553.470126 Eh
Sum of electronic and thermal Enthalpies -1553.469182 Eh
Sum of electronic and thermal Free Energies -1553.558542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2967 -3.5749 -1.8685 10.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7734 -165.0568 -172.5239 18.2073 6.1187 -2.0567

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