GENERAL INFO

Title: /Davies_Me Davies_Me_TA_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216544
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C19H23BrO11Rh2
Calculation type: Single point Minimum
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: -4355.95512276 Eh
Zero-point correction 0.407964 Eh
Thermal correction to Energy 0.445672 Eh
Thermal correction to Enthalpy 0.446616 Eh
Thermal correction to Gibbs Free Energy 0.334289 Eh
Sum of electronic and zero-point Energies -4355.547158 Eh
Sum of electronic and thermal Energies -4355.509451 Eh
Sum of electronic and thermal Enthalpies -4355.508506 Eh
Sum of electronic and thermal Free Energies -4355.620834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7358 1.3094 4.9720 5.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4593 -211.1634 -211.4297 -7.4417 -4.4970 -9.5467

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