GENERAL INFO

Title: /Davies_Me Davies_Me_trans_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216551
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C19H23BrO11Rh2
Calculation type: Geometry optimization TS
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: -4355.98072568 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5313 -1.0801 -0.1081 8.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0772 -222.4428 -217.7967 0.6856 0.8079 -1.5379

JOB |

Energies

Energy Value Units
SCF Done: -4355.98072568 Eh
Zero-point correction 0.411179 Eh
Thermal correction to Energy 0.448559 Eh
Thermal correction to Enthalpy 0.449504 Eh
Thermal correction to Gibbs Free Energy 0.339792 Eh
Sum of electronic and zero-point Energies -4355.569547 Eh
Sum of electronic and thermal Energies -4355.532166 Eh
Sum of electronic and thermal Enthalpies -4355.531222 Eh
Sum of electronic and thermal Free Energies -4355.640933 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5313 -1.0801 -0.1081 8.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0772 -222.4428 -217.7967 0.6856 0.8079 -1.5379

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