GENERAL INFO

Title: (R)-TS1-RB
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3665
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: -3268.45305182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9355 -3.3116 0.5859 7.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.2655 -425.3555 -431.4586 17.5744 -4.8732 1.5451

JOB |

Energies

Energy Value Units
SCF Done: -3268.45305182 Eh
Zero-point correction 1.243064 Eh
Thermal correction to Energy 1.314746 Eh
Thermal correction to Enthalpy 1.315691 Eh
Thermal correction to Gibbs Free Energy 1.135265 Eh
Sum of electronic and zero-point Energies -3267.209988 Eh
Sum of electronic and thermal Energies -3267.138305 Eh
Sum of electronic and thermal Enthalpies -3267.137361 Eh
Sum of electronic and thermal Free Energies -3267.317787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9355 -3.3116 0.5859 7.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.2656 -425.3555 -431.4586 17.5743 -4.8732 1.5451

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