GENERAL INFO

Title: /Gamma_butirolactone/Optimisations Linear_Transit_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1425
Program: Gaussian 09 EM64L-G09RevC.01
Author: Bandeira, Nuno
Formula: C 18 H 28 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): RM06

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1070.75365588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4044 -2.0028 0.1517 6.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4381 -149.4145 -137.7465 9.3668 -0.0302 -3.3394

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