GENERAL INFO

Title: /fDavies_Ph fDavies_Ph_CT_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216525
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: -14577.8685222 Eh
Zero-point correction 1.151090 Eh
Thermal correction to Energy 1.262610 Eh
Thermal correction to Enthalpy 1.263554 Eh
Thermal correction to Gibbs Free Energy 0.996528 Eh
Sum of electronic and zero-point Energies -14576.717432 Eh
Sum of electronic and thermal Energies -14576.605912 Eh
Sum of electronic and thermal Enthalpies -14576.604968 Eh
Sum of electronic and thermal Free Energies -14576.871994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6754 0.2084 -4.9414 5.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-782.2191 -803.2508 -779.1838 1.9501 10.5949 0.2980

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