GENERAL INFO

Title: TS6-7-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327949
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fjermestad, Torstein
Formula: C43H64Cl3HfN2O4
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

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: -3514.74017038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8370 -29.6524 -13.3662 32.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.6892 -547.9563 -405.5396 5.4872 10.2399 -89.4205

JOB |

Energies

Energy Value Units
SCF Done: -3514.74017038 Eh
Zero-point correction 1.011654 Eh
Thermal correction to Energy 1.069281 Eh
Thermal correction to Enthalpy 1.070225 Eh
Thermal correction to Gibbs Free Energy 0.918527 Eh
Sum of electronic and zero-point Energies -3513.728516 Eh
Sum of electronic and thermal Energies -3513.670890 Eh
Sum of electronic and thermal Enthalpies -3513.669945 Eh
Sum of electronic and thermal Free Energies -3513.821643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8370 -29.6524 -13.3662 32.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.6892 -547.9563 -405.5396 5.4872 10.2399 -89.4205

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