GENERAL INFO

Title: ACtsIRCR_Lup20catShiftTSircR_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/252004
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C30H51O
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -1248.69254223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3340 2.8316 -1.8986 17.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1075 -174.1494 -183.2281 7.1817 2.8271 -4.1375

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