GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(opt)_-_M06-2X_cc-pVTZ_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308183
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Geometry optimization Minimum
Method(s): RM062X

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: -535.310333500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4539 0.1632 -0.0006 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0534 -58.0909 -65.7877 13.9287 0.0020 -0.0036

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