GENERAL INFO

Title: IM3Cs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472128
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C17H14Cs2NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1050.57704762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6036 -22.8788 13.4271 31.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.8378 -275.2710 -169.9007 96.5487 -67.9494 64.1394

JOB |

Energies

Energy Value Units
SCF Done: -1050.57704762 Eh


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