GENERAL INFO

Title: DABT_carbamate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413696
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mao, Yu
Formula: C5H12N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -457.985903148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
36.0021 -4.1732 0.7902 36.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0025 -57.3178 -57.9647 19.3671 1.1806 0.8640

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