GENERAL INFO

Title: M-7-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327955
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fjermestad, Torstein
Formula: C43H64Cl3HfN2O4
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: -3514.77836751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3370 4.8031 -8.8644 13.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.1952 -430.4471 -381.1490 -18.5393 -7.6094 10.0453

JOB |

Energies

Energy Value Units
SCF Done: -3514.77836751 Eh
Zero-point correction 1.012738 Eh
Thermal correction to Energy 1.070283 Eh
Thermal correction to Enthalpy 1.071227 Eh
Thermal correction to Gibbs Free Energy 0.918517 Eh
Sum of electronic and zero-point Energies -3513.765629 Eh
Sum of electronic and thermal Energies -3513.708084 Eh
Sum of electronic and thermal Enthalpies -3513.707140 Eh
Sum of electronic and thermal Free Energies -3513.859850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3370 4.8031 -8.8644 13.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.1952 -430.4470 -381.1490 -18.5393 -7.6094 10.0453

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