GENERAL INFO

Title: TS10-5cis-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327983
Program: Gaussian 16 ES64L-G16RevB.01
Author: Fjermestad, Torstein
Formula: C37H54Cl3HfN2O3
Calculation type: Geometry optimization TS
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: -3205.18972961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7298 1.7398 -3.4054 22.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.3399 -350.9145 -344.2633 -24.6814 -36.0750 -58.8669

JOB |

Energies

Energy Value Units
SCF Done: -3205.18972961 Eh
Zero-point correction 0.855851 Eh
Thermal correction to Energy 0.906834 Eh
Thermal correction to Enthalpy 0.907778 Eh
Thermal correction to Gibbs Free Energy 0.769951 Eh
Sum of electronic and zero-point Energies -3204.333878 Eh
Sum of electronic and thermal Energies -3204.282896 Eh
Sum of electronic and thermal Enthalpies -3204.281952 Eh
Sum of electronic and thermal Free Energies -3204.419779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7298 1.7398 -3.4054 22.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.3399 -350.9145 -344.2633 -24.6814 -36.0750 -58.8669

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