GENERAL INFO

Title: /Conformational_search Umbelliferone_1_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479317
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: -571.778754946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7505 4.4437 -0.0006 6.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7326 -65.8113 -70.5186 -5.7053 0.0025 0.0017

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