GENERAL INFO

Title: /fDavies_Ph fDavies_Ph_TT_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216517
Program: Gaussian 16 ES64L-G16RevB.01
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: -14577.8843920 Eh
Zero-point correction 1.154735 Eh
Thermal correction to Energy 1.266383 Eh
Thermal correction to Enthalpy 1.267327 Eh
Thermal correction to Gibbs Free Energy 0.999822 Eh
Sum of electronic and zero-point Energies -14576.729657 Eh
Sum of electronic and thermal Energies -14576.618009 Eh
Sum of electronic and thermal Enthalpies -14576.617065 Eh
Sum of electronic and thermal Free Energies -14576.884570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9534 3.0405 -3.3712 4.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.5662 -801.3224 -776.6400 4.0616 5.4749 -4.3953

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