GENERAL INFO

Title: /Conformational_search Umbelliferone_2_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479307
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C9H6O3
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE

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: -571.779285736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4764 2.2020 0.0000 4.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0197 -58.6945 -70.5105 13.7561 -0.0001 -0.0001

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