GENERAL INFO

Title: (R)-TS1-R
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3660
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: -3268.46283818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1493 1.7863 0.1550 9.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.9127 -414.0411 -433.8600 9.8210 10.4441 3.9534

JOB |

Energies

Energy Value Units
SCF Done: -3268.46283818 Eh
Zero-point correction 1.242476 Eh
Thermal correction to Energy 1.314349 Eh
Thermal correction to Enthalpy 1.315293 Eh
Thermal correction to Gibbs Free Energy 1.134553 Eh
Sum of electronic and zero-point Energies -3267.220362 Eh
Sum of electronic and thermal Energies -3267.148489 Eh
Sum of electronic and thermal Enthalpies -3267.147545 Eh
Sum of electronic and thermal Free Energies -3267.328285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1493 1.7863 0.1550 9.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.9128 -414.0412 -433.8601 9.8210 10.4441 3.9534

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