GENERAL INFO

Title: /Davies_Ph Davies_Ph_cis_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216530
Program: Gaussian 16 ES64L-G16RevA.03
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: -4547.72715221 Eh
Zero-point correction 0.463771 Eh
Thermal correction to Energy 0.504657 Eh
Thermal correction to Enthalpy 0.505601 Eh
Thermal correction to Gibbs Free Energy 0.384810 Eh
Sum of electronic and zero-point Energies -4547.263382 Eh
Sum of electronic and thermal Energies -4547.222496 Eh
Sum of electronic and thermal Enthalpies -4547.221551 Eh
Sum of electronic and thermal Free Energies -4547.342342 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9672 3.5788 -1.7293 6.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6100 -235.8044 -238.8707 -3.7366 2.0457 -5.1894

JOB |

Energies

Energy Value Units
SCF Done: -4547.72715221 Eh
Zero-point correction 0.463771 Eh
Thermal correction to Energy 0.504657 Eh
Thermal correction to Enthalpy 0.505601 Eh
Thermal correction to Gibbs Free Energy 0.384811 Eh
Sum of electronic and zero-point Energies -4547.263382 Eh
Sum of electronic and thermal Energies -4547.222496 Eh
Sum of electronic and thermal Enthalpies -4547.221551 Eh
Sum of electronic and thermal Free Energies -4547.342342 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9672 3.5788 -1.7293 6.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6099 -235.8043 -238.8707 -3.7367 2.0457 -5.1894

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