GENERAL INFO

Title: dmbutanoic_TSII-III-S1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3711
Program: Gaussian 16 ES64L-G16RevB.01
Author: Besalú-Sala, Pau
Formula: C26H37MnN4O3
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 3

JOB |

Energies

Energy Value Units
SCF Done: -2609.27963086 Eh

Energy Value Units
HF -2609.2796309 Eh

Spin

S^2

S**2 before annihilation = 2.1087

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4512 -0.4165 3.2032 9.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4707 -118.7264 -177.1729 -3.6621 8.8887 3.9768

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