GENERAL INFO

Title: TS_E-F
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1236
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C52H63NO34Zr6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -4913.90182952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2799 -10.4069 -14.2404 17.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-607.9555 -975.5560 -1323.4481 -94.5536 -133.4041 -540.7115

JOB |

Energies

Energy Value Units
SCF Done: -4913.90182952 Eh
Zero-point correction 1.136599 Eh
Thermal correction to Energy 1.240815 Eh
Thermal correction to Enthalpy 1.241759 Eh
Thermal correction to Gibbs Free Energy 0.992226 Eh
Sum of electronic and zero-point Energies -4912.765230 Eh
Sum of electronic and thermal Energies -4912.661015 Eh
Sum of electronic and thermal Enthalpies -4912.660070 Eh
Sum of electronic and thermal Free Energies -4912.909604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2799 -10.4069 -14.2404 17.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-607.9555 -975.5554 -1323.4502 -94.5537 -133.4046 -540.7119

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