GENERAL INFO

Title: /fDavies_Ph fDavies_Ph_CA_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216526
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C72H53BrCl16N4O19Rh2
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: -14577.8586183 Eh
Zero-point correction 1.151330 Eh
Thermal correction to Energy 1.262823 Eh
Thermal correction to Enthalpy 1.263767 Eh
Thermal correction to Gibbs Free Energy 0.997557 Eh
Sum of electronic and zero-point Energies -14576.707288 Eh
Sum of electronic and thermal Energies -14576.595796 Eh
Sum of electronic and thermal Enthalpies -14576.594851 Eh
Sum of electronic and thermal Free Energies -14576.861062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7575 -2.5097 -6.1931 8.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-780.0398 -794.0766 -781.8468 0.5616 22.0199 0.6550

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