GENERAL INFO

Title: TS-ortho
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Rodríguez Sugranyes, Arnau
Formula: C33H36NO4Rh
Calculation type: Geometry optimization TS
Method(s): wb97xd - Grimme-D2
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1743.94639623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6913 -9.3144 -2.3877 12.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2093 -233.6302 -226.5554 -2.0759 -5.0363 -2.4981

JOB |

Energies

Energy Value Units
SCF Done: -1743.94639623 Eh
Zero-point correction 0.615283 Eh
Thermal correction to Energy 0.653426 Eh
Thermal correction to Enthalpy 0.654370 Eh
Thermal correction to Gibbs Free Energy 0.546136 Eh
Sum of electronic and zero-point Energies -1743.331114 Eh
Sum of electronic and thermal Energies -1743.292970 Eh
Sum of electronic and thermal Enthalpies -1743.292026 Eh
Sum of electronic and thermal Free Energies -1743.400260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6913 -9.3144 -2.3877 12.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2093 -233.6302 -226.5554 -2.0759 -5.0363 -2.4981

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