GENERAL INFO

Title: cation_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215529
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: -587.509930056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7970 -1.2377 0.3227 3.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1871 -81.6501 -86.9870 3.3153 0.1882 -0.9061

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