GENERAL INFO

Title: /noDisp/complexes sin-ch3-cro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cr 1 O 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: -352.714080400 Eh

Energy Value Units
HF -352.7140804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2634 0.0000 -0.0003 2.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4578 -50.3944 -50.3910 0.0000 -0.0011 0.0000

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