GENERAL INFO

Title: (R)-TS1-S
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3661
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C68H71B2CuO5P2
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -3268.46076712 Eh
Zero-point correction 1.242518 Eh
Thermal correction to Energy 1.314506 Eh
Thermal correction to Enthalpy 1.315450 Eh
Thermal correction to Gibbs Free Energy 1.134111 Eh
Sum of electronic and zero-point Energies -3267.218249 Eh
Sum of electronic and thermal Energies -3267.146261 Eh
Sum of electronic and thermal Enthalpies -3267.145317 Eh
Sum of electronic and thermal Free Energies -3267.326656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5510 -3.7115 -1.4127 7.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.6860 -417.9163 -437.6695 18.6754 1.7901 -2.3258

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