GENERAL INFO

Title: 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320196
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C29H48NP2Rh
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: -1980.98900424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -7.0019 -0.0001 7.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7942 -233.9427 -230.6478 -0.0024 1.9574 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1980.98900423 Eh
Zero-point correction 0.707560 Eh
Thermal correction to Energy 0.746159 Eh
Thermal correction to Enthalpy 0.747103 Eh
Thermal correction to Gibbs Free Energy 0.642363 Eh
Sum of electronic and zero-point Energies -1980.281444 Eh
Sum of electronic and thermal Energies -1980.242846 Eh
Sum of electronic and thermal Enthalpies -1980.241901 Eh
Sum of electronic and thermal Free Energies -1980.346642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -7.0019 -0.0001 7.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7942 -233.9425 -230.6478 -0.0022 1.9574 -0.0028

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