GENERAL INFO

Title: Oxo-carbonate_from_butanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215815
Program: Gaussian 16 ES64L-G16RevA.03
Author: Habets, Thomas
Formula: C10H18O4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -692.812595913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2662 0.7240 -0.0006 3.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4438 -88.0757 -82.2847 -1.5386 -0.0037 0.0005

Report data Creative Commons License
This HTML file Creative Commons License