GENERAL INFO

Title: /Gaussian09_calculations/opt SI_opt
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Roser, Morales
Formula: C80U2
Calculation type: Geometry optimization Minimum
Method(s): UBP86

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 7

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4002.85870815 Eh

Spin

S^2

S**2 before annihilation = 12.1317

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0022 0.0010 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-509.2987 -528.8997 -525.7962 0.0023 0.0029 0.0000

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