GENERAL INFO

Title: /Davies_Ph Davies_Ph_TA_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216536
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C24H25BrO11Rh2
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: -4547.70477871 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7329 2.6782 -4.2244 5.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4158 -219.5021 -249.3024 13.1557 7.9191 -6.2047

JOB |

Energies

Energy Value Units
SCF Done: -4547.70477871 Eh
Zero-point correction 0.461268 Eh
Thermal correction to Energy 0.501505 Eh
Thermal correction to Enthalpy 0.502449 Eh
Thermal correction to Gibbs Free Energy 0.386184 Eh
Sum of electronic and zero-point Energies -4547.243511 Eh
Sum of electronic and thermal Energies -4547.203274 Eh
Sum of electronic and thermal Enthalpies -4547.202330 Eh
Sum of electronic and thermal Free Energies -4547.318595 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7329 2.6782 -4.2244 5.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4159 -219.5021 -249.3024 13.1557 7.9190 -6.2047

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