GENERAL INFO

Title: 4b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215561
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C22H24N2O4Rh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1372.31823278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
405.1008 -108.0635 -177.1524 455.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
34040.2004 2287.3583 6377.6511 -9116.2553 -14944.1197 3963.8703

JOB |

Energies

Energy Value Units
SCF Done: -1372.31823278 Eh
Zero-point correction 0.429740 Eh
Thermal correction to Energy 0.457779 Eh
Thermal correction to Enthalpy 0.458723 Eh
Thermal correction to Gibbs Free Energy 0.371135 Eh
Sum of electronic and zero-point Energies -1371.888493 Eh
Sum of electronic and thermal Energies -1371.860454 Eh
Sum of electronic and thermal Enthalpies -1371.859510 Eh
Sum of electronic and thermal Free Energies -1371.947097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
405.1008 -108.0635 -177.1524 455.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
34040.1999 2287.3583 6377.6512 -9116.2554 -14944.1197 3963.8704

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