GENERAL INFO

Title: M-3-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327989
Program: Gaussian 16 ES64L-G16RevB.01
Author: Fjermestad, Torstein
Formula: C31H44Cl3HfN2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2895.68424727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3198 -19.7224 -28.3427 39.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.0444 -357.3526 -426.5051 -79.8667 -142.3117 -154.6400

JOB |

Energies

Energy Value Units
SCF Done: -2895.68424727 Eh
Zero-point correction 0.702709 Eh
Thermal correction to Energy 0.746336 Eh
Thermal correction to Enthalpy 0.747280 Eh
Thermal correction to Gibbs Free Energy 0.625958 Eh
Sum of electronic and zero-point Energies -2894.981538 Eh
Sum of electronic and thermal Energies -2894.937912 Eh
Sum of electronic and thermal Enthalpies -2894.936967 Eh
Sum of electronic and thermal Free Energies -2895.058290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3198 -19.7224 -28.3427 39.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.0444 -357.3526 -426.5051 -79.8667 -142.3117 -154.6400

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