GENERAL INFO

Title: 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320192
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: -2094.24557012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8646 -5.9263 -3.5049 6.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9572 -234.2000 -245.3437 -1.7239 3.2463 -1.6741

JOB |

Energies

Energy Value Units
SCF Done: -2094.24557012 Eh
Zero-point correction 0.716460 Eh
Thermal correction to Energy 0.757437 Eh
Thermal correction to Enthalpy 0.758381 Eh
Thermal correction to Gibbs Free Energy 0.646931 Eh
Sum of electronic and zero-point Energies -2093.529110 Eh
Sum of electronic and thermal Energies -2093.488133 Eh
Sum of electronic and thermal Enthalpies -2093.487189 Eh
Sum of electronic and thermal Free Energies -2093.598639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8646 -5.9263 -3.5049 6.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9573 -234.2000 -245.3437 -1.7241 3.2462 -1.6740

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