GENERAL INFO

Title: TS_EF
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2774
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C37H54N4O36Zr6
Calculation type: Geometry optimization Minimum
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: -4651.54090871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4115 -10.2289 0.5249 10.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-585.7395 -900.3425 -541.5529 -95.9015 -24.3091 -297.5665

JOB |

Energies

Energy Value Units
SCF Done: -4651.54090871 Eh
Zero-point correction 0.979536 Eh
Thermal correction to Energy 1.075430 Eh
Thermal correction to Enthalpy 1.076374 Eh
Thermal correction to Gibbs Free Energy 0.848032 Eh
Sum of electronic and zero-point Energies -4650.561373 Eh
Sum of electronic and thermal Energies -4650.465479 Eh
Sum of electronic and thermal Enthalpies -4650.464535 Eh
Sum of electronic and thermal Free Energies -4650.692876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4115 -10.2289 0.5249 10.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-585.7397 -900.3432 -541.5529 -95.9017 -24.3091 -297.5668

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