GENERAL INFO

Title: TS5trans-12-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327969
Program: Gaussian 16 ES64L-G16RevB.01
Author: Fjermestad, Torstein
Formula: C38H54Cl3HfN2O5
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: -3393.59839955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2717 -13.9660 -8.0026 21.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.0813 -412.0263 -352.4316 26.9916 2.9250 -8.4261

JOB |

Energies

Energy Value Units
SCF Done: -3393.59839955 Eh
Zero-point correction 0.872145 Eh
Thermal correction to Energy 0.924830 Eh
Thermal correction to Enthalpy 0.925774 Eh
Thermal correction to Gibbs Free Energy 0.786516 Eh
Sum of electronic and zero-point Energies -3392.726254 Eh
Sum of electronic and thermal Energies -3392.673570 Eh
Sum of electronic and thermal Enthalpies -3392.672625 Eh
Sum of electronic and thermal Free Energies -3392.811883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2717 -13.9660 -8.0026 21.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.0814 -412.0263 -352.4316 26.9916 2.9249 -8.4261

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