GENERAL INFO

Title: TS_DE
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2772
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C37H54N4O36Zr6
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -4651.51750752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7702 -14.3924 -11.1182 19.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.4080 -1028.9451 -1129.8384 17.2555 81.3116 -558.6702

JOB |

Energies

Energy Value Units
SCF Done: -4651.51750752 Eh
Zero-point correction 0.976793 Eh
Thermal correction to Energy 1.072616 Eh
Thermal correction to Enthalpy 1.073560 Eh
Thermal correction to Gibbs Free Energy 0.843087 Eh
Sum of electronic and zero-point Energies -4650.540715 Eh
Sum of electronic and thermal Energies -4650.444892 Eh
Sum of electronic and thermal Enthalpies -4650.443948 Eh
Sum of electronic and thermal Free Energies -4650.674421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7702 -14.3924 -11.1182 19.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.4081 -1028.9450 -1129.8388 17.2555 81.3114 -558.6702

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