GENERAL INFO

Title: 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320186
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C30H48NOP2Rh
Calculation type: Geometry optimization Minimum
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: -2094.21897485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9189 -0.0681 0.8406 4.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1699 -252.8901 -245.1705 2.6537 -0.1492 -0.4463

JOB |

Energies

Energy Value Units
SCF Done: -2094.21897485 Eh
Zero-point correction 0.714271 Eh
Thermal correction to Energy 0.754726 Eh
Thermal correction to Enthalpy 0.755671 Eh
Thermal correction to Gibbs Free Energy 0.647994 Eh
Sum of electronic and zero-point Energies -2093.504704 Eh
Sum of electronic and thermal Energies -2093.464249 Eh
Sum of electronic and thermal Enthalpies -2093.463304 Eh
Sum of electronic and thermal Free Energies -2093.570981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9190 -0.0681 0.8406 4.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1699 -252.8900 -245.1705 2.6538 -0.1492 -0.4462

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