GENERAL INFO

Title: MDEA_carbamate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413695
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mao, Yu
Formula: C6H13NO4
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: -592.414735300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -11.0799 6.7580 12.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0076 -70.6037 -71.1823 -0.0060 -0.0036 -1.8147

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