GENERAL INFO

Title: /noDisp/ligands sin-ch3-b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -39.8406581111 Eh

Energy Value Units
HF -39.8406581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 1.8157 1.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.2013 -13.2014 -21.5817 0.0000 0.0000 -0.0006

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