GENERAL INFO

Title: (R)-TS1-RE
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3668
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C68H71B2CuO5P2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3268.44492473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3377 -5.2784 3.4497 7.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.3967 -430.4209 -432.7022 -10.4486 10.0354 -1.5708

JOB |

Energies

Energy Value Units
SCF Done: -3268.44492473 Eh
Zero-point correction 1.242577 Eh
Thermal correction to Energy 1.314371 Eh
Thermal correction to Enthalpy 1.315315 Eh
Thermal correction to Gibbs Free Energy 1.135202 Eh
Sum of electronic and zero-point Energies -3267.202348 Eh
Sum of electronic and thermal Energies -3267.130554 Eh
Sum of electronic and thermal Enthalpies -3267.129610 Eh
Sum of electronic and thermal Free Energies -3267.309723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3377 -5.2784 3.4497 7.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.3966 -430.4208 -432.7021 -10.4486 10.0354 -1.5708

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