GENERAL INFO

Title: /Davies_Me Davies_Me_TT_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216542
Program: Gaussian 09 AM64L-G09RevD.01
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: -4355.96656123 Eh
Zero-point correction 0.407979 Eh
Thermal correction to Energy 0.445755 Eh
Thermal correction to Enthalpy 0.446700 Eh
Thermal correction to Gibbs Free Energy 0.333579 Eh
Sum of electronic and zero-point Energies -4355.558582 Eh
Sum of electronic and thermal Energies -4355.520806 Eh
Sum of electronic and thermal Enthalpies -4355.519862 Eh
Sum of electronic and thermal Free Energies -4355.632982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4632 -3.0636 1.5807 4.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.3216 -201.9794 -224.1995 8.7383 -9.8716 -5.0578

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