GENERAL INFO

Title: TS1-5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320176
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C29H48NP2Rh
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: -1980.94326867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6417 1.1201 0.0155 3.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9848 -241.4218 -230.1787 -5.4008 3.5179 0.1451

JOB |

Energies

Energy Value Units
SCF Done: -1980.94326867 Eh
Zero-point correction 0.701312 Eh
Thermal correction to Energy 0.740676 Eh
Thermal correction to Enthalpy 0.741620 Eh
Thermal correction to Gibbs Free Energy 0.633901 Eh
Sum of electronic and zero-point Energies -1980.241956 Eh
Sum of electronic and thermal Energies -1980.202592 Eh
Sum of electronic and thermal Enthalpies -1980.201648 Eh
Sum of electronic and thermal Free Energies -1980.309367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6417 1.1201 0.0155 3.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9848 -241.4218 -230.1787 -5.4007 3.5179 0.1451

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