GENERAL INFO

Title: /Davies_Me Davies_Me_fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216549
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C19H23BrO11Rh2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4356.02467828 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2895 3.3448 1.6646 3.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6146 -217.4972 -213.6368 -8.5059 3.6482 2.6501

JOB |

Energies

Energy Value Units
SCF Done: -4356.02467828 Eh
Zero-point correction 0.409194 Eh
Thermal correction to Energy 0.448928 Eh
Thermal correction to Enthalpy 0.449872 Eh
Thermal correction to Gibbs Free Energy 0.330148 Eh
Sum of electronic and zero-point Energies -4355.615485 Eh
Sum of electronic and thermal Energies -4355.575751 Eh
Sum of electronic and thermal Enthalpies -4355.574807 Eh
Sum of electronic and thermal Free Energies -4355.694530 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2895 3.3448 1.6646 3.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6146 -217.4972 -213.6368 -8.5059 3.6482 2.6501

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