GENERAL INFO

Title: /model_system TS7_H-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315473
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: -1553.81900703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0304 -4.3752 -1.1768 10.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5618 -165.4755 -170.7093 18.0826 4.0005 -4.2164

JOB |

Energies

Energy Value Units
SCF Done: -1553.81900703 Eh
Zero-point correction 0.323882 Eh
Thermal correction to Energy 0.352795 Eh
Thermal correction to Enthalpy 0.353739 Eh
Thermal correction to Gibbs Free Energy 0.264308 Eh
Sum of electronic and zero-point Energies -1553.495125 Eh
Sum of electronic and thermal Energies -1553.466212 Eh
Sum of electronic and thermal Enthalpies -1553.465268 Eh
Sum of electronic and thermal Free Energies -1553.554699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0304 -4.3752 -1.1768 10.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5618 -165.4756 -170.7093 18.0827 4.0005 -4.2164

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