GENERAL INFO

Title: /Davies_Me Davies_Me_cis_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216550
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: -4355.97960840 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4312 -1.7656 -0.7705 8.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8017 -221.1799 -217.8549 -1.5012 2.1286 -0.9664

JOB |

Energies

Energy Value Units
SCF Done: -4355.97960840 Eh
Zero-point correction 0.410364 Eh
Thermal correction to Energy 0.448186 Eh
Thermal correction to Enthalpy 0.449131 Eh
Thermal correction to Gibbs Free Energy 0.336513 Eh
Sum of electronic and zero-point Energies -4355.569244 Eh
Sum of electronic and thermal Energies -4355.531422 Eh
Sum of electronic and thermal Enthalpies -4355.530478 Eh
Sum of electronic and thermal Free Energies -4355.643095 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4312 -1.7656 -0.7705 8.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8017 -221.1799 -217.8550 -1.5011 2.1286 -0.9664

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