GENERAL INFO

Title: (R)-TS1-SA
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3671
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: -3268.45131970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2768 -4.9870 -2.8013 7.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.0910 -434.1800 -436.4375 -16.5472 -6.5015 0.4108

JOB |

Energies

Energy Value Units
SCF Done: -3268.45131970 Eh
Zero-point correction 1.242919 Eh
Thermal correction to Energy 1.314648 Eh
Thermal correction to Enthalpy 1.315592 Eh
Thermal correction to Gibbs Free Energy 1.135415 Eh
Sum of electronic and zero-point Energies -3267.208401 Eh
Sum of electronic and thermal Energies -3267.136672 Eh
Sum of electronic and thermal Enthalpies -3267.135727 Eh
Sum of electronic and thermal Free Energies -3267.315905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2768 -4.9870 -2.8013 7.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.0909 -434.1799 -436.4374 -16.5471 -6.5015 0.4108

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