GENERAL INFO

Title: dmbutanoic_TSV_carb-IV-S1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3705
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: -2609.25869705 Eh

Energy Value Units
HF -2609.258697 Eh

Spin

S^2

S**2 before annihilation = 3.0468

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4333 0.1682 2.8419 3.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8513 -132.8710 -182.3039 9.4815 4.0333 -2.1592

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