GENERAL INFO

Title: cation_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215532
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C15H27
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -587.521341802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7225 -1.4062 0.3550 2.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2905 -79.4589 -86.7664 1.2853 0.3506 0.3892

Report data Creative Commons License
This HTML file Creative Commons License