GENERAL INFO

Title: /Davies_Me Davies_Me_CT_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216546
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: -4355.96350868 Eh
Zero-point correction 0.407892 Eh
Thermal correction to Energy 0.445742 Eh
Thermal correction to Enthalpy 0.446687 Eh
Thermal correction to Gibbs Free Energy 0.332278 Eh
Sum of electronic and zero-point Energies -4355.555617 Eh
Sum of electronic and thermal Energies -4355.517766 Eh
Sum of electronic and thermal Enthalpies -4355.516822 Eh
Sum of electronic and thermal Free Energies -4355.631231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8962 -2.4555 1.7584 5.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8891 -203.7293 -221.9183 3.7166 -6.6436 -8.0347

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