GENERAL INFO

Title: /fDavies_Ph fDavies_Ph_SM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216521
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: -14577.8882695 Eh
Zero-point correction 1.156232 Eh
Thermal correction to Energy 1.267967 Eh
Thermal correction to Enthalpy 1.268911 Eh
Thermal correction to Gibbs Free Energy 1.002854 Eh
Sum of electronic and zero-point Energies -14576.732037 Eh
Sum of electronic and thermal Energies -14576.620303 Eh
Sum of electronic and thermal Enthalpies -14576.619358 Eh
Sum of electronic and thermal Free Energies -14576.885416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5589 4.1023 -4.4394 8.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-790.2563 -792.3841 -783.1609 2.1239 -9.7986 -13.8693

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