GENERAL INFO

Title: /Davies_Ph Davies_Ph_TT_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216539
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: -4547.71836310 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0435 5.0127 -0.1168 5.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4743 -252.7838 -254.2334 -17.3616 2.1046 12.4964

JOB |

Energies

Energy Value Units
SCF Done: -4547.71836310 Eh
Zero-point correction 0.461328 Eh
Thermal correction to Energy 0.501880 Eh
Thermal correction to Enthalpy 0.502825 Eh
Thermal correction to Gibbs Free Energy 0.383515 Eh
Sum of electronic and zero-point Energies -4547.257035 Eh
Sum of electronic and thermal Energies -4547.216483 Eh
Sum of electronic and thermal Enthalpies -4547.215539 Eh
Sum of electronic and thermal Free Energies -4547.334848 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0435 5.0127 -0.1168 5.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4743 -252.7837 -254.2334 -17.3616 2.1046 12.4964

Report data Creative Commons License
This HTML file Creative Commons License