GENERAL INFO

Title: DELA_carbamate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413701
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mao, Yu
Formula: C5H10NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 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: -402.123486673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8374 1.4997 2.1482 12.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4743 -60.6222 -52.6769 1.6123 2.3519 -0.3737

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