GENERAL INFO

Title: TS_HI
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2779
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C37H52N4O35Zr6
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: -4575.08590507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6541 0.7440 -7.4548 7.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-555.7599 -532.5964 -922.2272 -53.2127 -75.6575 -166.8985

JOB |

Energies

Energy Value Units
SCF Done: -4575.08590507 Eh
Zero-point correction 0.949577 Eh
Thermal correction to Energy 1.045432 Eh
Thermal correction to Enthalpy 1.046376 Eh
Thermal correction to Gibbs Free Energy 0.813811 Eh
Sum of electronic and zero-point Energies -4574.136328 Eh
Sum of electronic and thermal Energies -4574.040473 Eh
Sum of electronic and thermal Enthalpies -4574.039529 Eh
Sum of electronic and thermal Free Energies -4574.272094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6541 0.7441 -7.4548 7.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-555.7597 -532.5955 -922.2274 -53.2122 -75.6570 -166.8979

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