GENERAL INFO

Title: 1triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320198
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C24H42NOP2Rh
Calculation type: Geometry optimization Minimum
Method(s): UM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -1862.13349718 Eh

Spin

S^2

S**2 before annihilation = 2.0128

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8051 0.0623 0.0222 0.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2496 -224.9825 -206.3229 0.2059 -1.7959 3.1902

JOB |

Energies

Energy Value Units
SCF Done: -1862.13349718 Eh
Zero-point correction 0.609135 Eh
Thermal correction to Energy 0.645662 Eh
Thermal correction to Enthalpy 0.646607 Eh
Thermal correction to Gibbs Free Energy 0.543710 Eh
Sum of electronic and zero-point Energies -1861.524362 Eh
Sum of electronic and thermal Energies -1861.487835 Eh
Sum of electronic and thermal Enthalpies -1861.486891 Eh
Sum of electronic and thermal Free Energies -1861.589787 Eh

Spin

S^2

S**2 before annihilation = 2.0128

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8051 0.0623 0.0222 0.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2496 -224.9827 -206.3230 0.2059 -1.7959 3.1902

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