GENERAL INFO

Title: /Gamma_butirolactone/Optimisations TS_1_after
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Bandeira, Nuno
Formula: C 17 H 26 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): RM06

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1032.58223622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7723 -2.1578 -2.3070 8.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8328 -136.7623 -137.1611 -6.4427 4.9736 0.8264

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