GENERAL INFO

Title: /noDisp/complexes sin-h2k
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 K 1
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -29.3114045954 Eh

Energy Value Units
HF -29.3114046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8624 0.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1508 -9.7417 -9.7131 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License