GENERAL INFO

Title: TS5c-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328956
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C57H62O9Rh2
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3102.44202096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3210 -4.4801 7.0515 8.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.3420 -385.7766 -408.9342 -3.9364 3.4963 1.4667

JOB |

Energies

Energy Value Units
SCF Done: -3102.44202096 Eh
Zero-point correction 1.063595 Eh
Thermal correction to Energy 1.132911 Eh
Thermal correction to Enthalpy 1.133855 Eh
Thermal correction to Gibbs Free Energy 0.954285 Eh
Sum of electronic and zero-point Energies -3101.378426 Eh
Sum of electronic and thermal Energies -3101.309110 Eh
Sum of electronic and thermal Enthalpies -3101.308166 Eh
Sum of electronic and thermal Free Energies -3101.487736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3210 -4.4801 7.0515 8.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.3419 -385.7766 -408.9342 -3.9364 3.4963 1.4667

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