GENERAL INFO

Title: (R)-TS1-SB
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3672
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: -3268.44057008 Eh
Zero-point correction 1.242664 Eh
Thermal correction to Energy 1.312776 Eh
Thermal correction to Enthalpy 1.313720 Eh
Thermal correction to Gibbs Free Energy 1.138185 Eh
Sum of electronic and zero-point Energies -3267.197906 Eh
Sum of electronic and thermal Energies -3267.127794 Eh
Sum of electronic and thermal Enthalpies -3267.126850 Eh
Sum of electronic and thermal Free Energies -3267.302385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2484 -4.2280 1.0218 7.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.3594 -425.7347 -431.8326 -20.8571 5.9638 -3.7000

Report data Creative Commons License
This HTML file Creative Commons License