GENERAL INFO

Title: TS4c-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328959
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: -3102.44129554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2575 4.8730 2.9058 5.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.6727 -366.4034 -429.6294 7.0578 8.9030 7.2763

JOB |

Energies

Energy Value Units
SCF Done: -3102.44129554 Eh
Zero-point correction 1.066761 Eh
Thermal correction to Energy 1.136223 Eh
Thermal correction to Enthalpy 1.137167 Eh
Thermal correction to Gibbs Free Energy 0.957163 Eh
Sum of electronic and zero-point Energies -3101.374535 Eh
Sum of electronic and thermal Energies -3101.305073 Eh
Sum of electronic and thermal Enthalpies -3101.304129 Eh
Sum of electronic and thermal Free Energies -3101.484132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2575 4.8730 2.9058 5.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.6727 -366.4035 -429.6294 7.0578 8.9030 7.2763

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