GENERAL INFO

Title: /Conformational_search p-Hydroxybenzaldehyde_1_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479309
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C7H6O2
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: -420.445819168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4950 0.1059 0.0001 3.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2394 -43.8917 -54.4337 -10.2236 -0.0014 0.0011

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