GENERAL INFO

Title: /Bach_eth_system Bach_eth_TA_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216559
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C19H23BrO10Rh2
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: -4280.74577441 Eh
Zero-point correction 0.404225 Eh
Thermal correction to Energy 0.440465 Eh
Thermal correction to Enthalpy 0.441409 Eh
Thermal correction to Gibbs Free Energy 0.332008 Eh
Sum of electronic and zero-point Energies -4280.341550 Eh
Sum of electronic and thermal Energies -4280.305310 Eh
Sum of electronic and thermal Enthalpies -4280.304366 Eh
Sum of electronic and thermal Free Energies -4280.413767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0301 -0.3529 5.1967 6.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7632 -197.1343 -213.2965 -8.5625 -11.1381 -4.8661

Report data Creative Commons License
This HTML file Creative Commons License