GENERAL INFO

Title: /Davies_Ph Davies_Ph_trans_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216538
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C24H25BrO11Rh2
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4547.72387225 Eh
Zero-point correction 0.463121 Eh
Thermal correction to Energy 0.504551 Eh
Thermal correction to Enthalpy 0.505495 Eh
Thermal correction to Gibbs Free Energy 0.379847 Eh
Sum of electronic and zero-point Energies -4547.260751 Eh
Sum of electronic and thermal Energies -4547.219321 Eh
Sum of electronic and thermal Enthalpies -4547.218377 Eh
Sum of electronic and thermal Free Energies -4547.344026 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7529 3.8228 -2.1227 4.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3951 -217.6692 -237.6011 -7.4523 -0.3371 -2.7476

JOB |

Energies

Energy Value Units
SCF Done: -4547.72387225 Eh
Zero-point correction 0.463121 Eh
Thermal correction to Energy 0.504551 Eh
Thermal correction to Enthalpy 0.505495 Eh
Thermal correction to Gibbs Free Energy 0.379846 Eh
Sum of electronic and zero-point Energies -4547.260751 Eh
Sum of electronic and thermal Energies -4547.219321 Eh
Sum of electronic and thermal Enthalpies -4547.218377 Eh
Sum of electronic and thermal Free Energies -4547.344026 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7530 3.8228 -2.1227 4.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3952 -217.6693 -237.6011 -7.4524 -0.3371 -2.7476

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