GENERAL INFO

Title: cation_B_alt_conformer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215531
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: -587.523551382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3210 -1.2288 0.8770 2.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5779 -79.5339 -86.2246 1.3593 0.3979 -0.8767

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