GENERAL INFO

Title: /Davies_Me Davies_Me_CT_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216545
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C19H23BrO11Rh2
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4355.96355296 Eh
Zero-point correction 0.407875 Eh
Thermal correction to Energy 0.445670 Eh
Thermal correction to Enthalpy 0.446614 Eh
Thermal correction to Gibbs Free Energy 0.332343 Eh
Sum of electronic and zero-point Energies -4355.555678 Eh
Sum of electronic and thermal Energies -4355.517883 Eh
Sum of electronic and thermal Enthalpies -4355.516939 Eh
Sum of electronic and thermal Free Energies -4355.631210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9557 -2.4170 1.7244 5.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7955 -203.7334 -222.0402 3.8257 -6.7924 -7.9284

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