GENERAL INFO

Title: /Conformational_search Syringaldehyde_7_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479270
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C9H10O4
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: -649.310018356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6627 2.9566 -1.0755 3.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2471 -64.9871 -77.3786 -10.9932 -4.4539 0.2833

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