GENERAL INFO

Title: TS6-3CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320172
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C30H48NOP2Rh
Calculation type: Geometry optimization TS
Method(s): RM06L - Grimme-D3
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
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -2094.16564779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0108 -2.8294 2.2496 4.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9321 -246.8306 -248.8745 0.3336 0.2828 -1.2544

JOB |

Energies

Energy Value Units
SCF Done: -2094.16564779 Eh
Zero-point correction 0.709830 Eh
Thermal correction to Energy 0.750559 Eh
Thermal correction to Enthalpy 0.751503 Eh
Thermal correction to Gibbs Free Energy 0.642873 Eh
Sum of electronic and zero-point Energies -2093.455817 Eh
Sum of electronic and thermal Energies -2093.415089 Eh
Sum of electronic and thermal Enthalpies -2093.414145 Eh
Sum of electronic and thermal Free Energies -2093.522774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0108 -2.8294 2.2496 4.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9321 -246.8306 -248.8746 0.3336 0.2828 -1.2544

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