GENERAL INFO

Title: TS1a-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328952
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C56H60O9Rh2
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3063.20016819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5861 -6.4966 0.2619 12.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.8281 -365.1926 -373.9062 -22.6169 4.6370 -3.0703

JOB |

Energies

Energy Value Units
SCF Done: -3063.20016819 Eh
Zero-point correction 1.035850 Eh
Thermal correction to Energy 1.105297 Eh
Thermal correction to Enthalpy 1.106242 Eh
Thermal correction to Gibbs Free Energy 0.923953 Eh
Sum of electronic and zero-point Energies -3062.164318 Eh
Sum of electronic and thermal Energies -3062.094871 Eh
Sum of electronic and thermal Enthalpies -3062.093927 Eh
Sum of electronic and thermal Free Energies -3062.276216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5861 -6.4966 0.2619 12.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.8281 -365.1926 -373.9062 -22.6169 4.6370 -3.0703

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