GENERAL INFO

Title: TS_D-E
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1238
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C51H64N2O32Zr6
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: -4780.65065954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0787 -11.8045 -10.3675 16.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-516.3329 -1009.7089 -1133.0305 -16.1232 39.5880 -496.4487

JOB |

Energies

Energy Value Units
SCF Done: -4780.65065955 Eh
Zero-point correction 1.142196 Eh
Thermal correction to Energy 1.243440 Eh
Thermal correction to Enthalpy 1.244385 Eh
Thermal correction to Gibbs Free Energy 1.003104 Eh
Sum of electronic and zero-point Energies -4779.508464 Eh
Sum of electronic and thermal Energies -4779.407219 Eh
Sum of electronic and thermal Enthalpies -4779.406275 Eh
Sum of electronic and thermal Free Energies -4779.647556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0787 -11.8045 -10.3675 16.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-516.3328 -1009.7071 -1133.0302 -16.1232 39.5876 -496.4473

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