GENERAL INFO

Title: /Davies_Me Davies_Me_TT_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216541
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C19H23BrO11Rh2
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4355.96659733 Eh
Zero-point correction 0.407998 Eh
Thermal correction to Energy 0.445729 Eh
Thermal correction to Enthalpy 0.446674 Eh
Thermal correction to Gibbs Free Energy 0.333680 Eh
Sum of electronic and zero-point Energies -4355.558599 Eh
Sum of electronic and thermal Energies -4355.520868 Eh
Sum of electronic and thermal Enthalpies -4355.519924 Eh
Sum of electronic and thermal Free Energies -4355.632917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5304 -3.0021 1.5240 4.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1077 -202.0783 -224.3920 8.8105 -9.9581 -4.8401

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