GENERAL INFO

Title: TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215827
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C24H29NRh
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1096.60843367 Eh
Zero-point correction 0.464296 Eh
Thermal correction to Energy 0.509661 Eh
Thermal correction to Enthalpy 0.510937 Eh
Thermal correction to Gibbs Free Energy 0.380442 Eh
Sum of electronic and zero-point Energies -1096.144137 Eh
Sum of electronic and thermal Energies -1096.098773 Eh
Sum of electronic and thermal Enthalpies -1096.097496 Eh
Sum of electronic and thermal Free Energies -1096.227992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0408 1.7238 -0.3921 1.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8705 -130.9019 -151.7685 -5.2110 -3.7321 0.4556

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