GENERAL INFO

Title: BTA_carbamate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413685
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: -402.133191732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0981 -1.6336 -0.7753 17.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3399 -59.7674 -51.5378 1.3858 0.2172 0.3728

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