GENERAL INFO

Title: /fDavies_Ph fDavies_Ph_TT_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216518
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C72H53BrCl16N4O19Rh2
Calculation type: Single point Minimum
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: -14577.8622587 Eh
Zero-point correction 1.151781 Eh
Thermal correction to Energy 1.263397 Eh
Thermal correction to Enthalpy 1.264342 Eh
Thermal correction to Gibbs Free Energy 0.996228 Eh
Sum of electronic and zero-point Energies -14576.710477 Eh
Sum of electronic and thermal Energies -14576.598861 Eh
Sum of electronic and thermal Enthalpies -14576.597917 Eh
Sum of electronic and thermal Free Energies -14576.866031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5403 3.5555 -4.0753 5.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-765.6388 -795.4718 -788.9243 7.8203 0.8653 -10.5424

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