GENERAL INFO

Title: i20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192966
Program: Gaussian 09 ES64L-G09RevD.01
Author: Galvao, Tiago
Formula:
Calculation type: Single point Structure
Method(s): RM062X

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 -0.0004 -0.0055 0.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8305 -151.5234 -133.5999 0.5403 -0.0206 1.4775

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0066 0.0353 0.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6158 -150.2587 -132.6986 2.4235 0.0004 0.0036

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