GENERAL INFO

Title: pph33b3lyp_o
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C18H15P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3

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: -1036.34074578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0007 -1.4679 1.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4180 -111.4147 -118.4111 0.0148 -0.0086 -0.0005

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