GENERAL INFO

Title: E
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2773
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: -4651.53010972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6998 -10.0698 -1.3409 10.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-609.7411 -900.6247 -640.3998 -135.8439 -87.7379 -325.9479

JOB |

Energies

Energy Value Units
SCF Done: -4651.53010972 Eh
Zero-point correction 0.977912 Eh
Thermal correction to Energy 1.074331 Eh
Thermal correction to Enthalpy 1.075275 Eh
Thermal correction to Gibbs Free Energy 0.845785 Eh
Sum of electronic and zero-point Energies -4650.552198 Eh
Sum of electronic and thermal Energies -4650.455779 Eh
Sum of electronic and thermal Enthalpies -4650.454835 Eh
Sum of electronic and thermal Free Energies -4650.684325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6998 -10.0698 -1.3409 10.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-609.7410 -900.6246 -640.3998 -135.8438 -87.7378 -325.9478

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