GENERAL INFO

Title: (R)-TS1-SC
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3673
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: -3268.45522360 Eh
Zero-point correction 1.243673 Eh
Thermal correction to Energy 1.314030 Eh
Thermal correction to Enthalpy 1.314974 Eh
Thermal correction to Gibbs Free Energy 1.141386 Eh
Sum of electronic and zero-point Energies -3267.211551 Eh
Sum of electronic and thermal Energies -3267.141194 Eh
Sum of electronic and thermal Enthalpies -3267.140250 Eh
Sum of electronic and thermal Free Energies -3267.313838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9541 1.0104 -4.8226 5.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.4484 -415.2269 -443.6665 -5.0489 -15.1620 -4.1507

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