GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321998
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C11H14O
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -502.392043124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3605 -1.5935 1.0660 1.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6141 -65.7169 -70.3036 -2.6724 -1.1549 -1.5204

JOB |

Energies

Energy Value Units
SCF Done: -502.392043124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3605 -1.5935 1.0660 1.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6140 -65.7168 -70.3036 -2.6725 -1.1549 -1.5203

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