GENERAL INFO

Title: (R)-TS1-R-PH2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3670
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C44H55B2CuO5P2
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: -2344.47166193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3472 1.8474 0.0479 9.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.8826 -301.6551 -324.3474 -5.6639 7.5274 -14.0854

JOB |

Energies

Energy Value Units
SCF Done: -2344.47166193 Eh
Zero-point correction 0.907700 Eh
Thermal correction to Energy 0.960918 Eh
Thermal correction to Enthalpy 0.961862 Eh
Thermal correction to Gibbs Free Energy 0.819466 Eh
Sum of electronic and zero-point Energies -2343.563962 Eh
Sum of electronic and thermal Energies -2343.510744 Eh
Sum of electronic and thermal Enthalpies -2343.509800 Eh
Sum of electronic and thermal Free Energies -2343.652196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3472 1.8474 0.0479 9.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.8826 -301.6551 -324.3474 -5.6639 7.5274 -14.0854

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