GENERAL INFO

Title: 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472948
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: AlF2Xe2
Calculation type: Single point Structure
Method(s): RCCSD

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: -1097.34700535 Eh

alpha-alpha T2 = 0.5106556024e-01 E2 = -0.2701842076e+00
alpha-beta T2 = 0.2227730024e+00 E2 = -0.1074490151e+01
beta-beta T2 = 0.5106556024e-01 E2 = -0.2701842076e+00
ANorm 0.1151044796e+01
E2 -0.1614858566e+01
EUMP2 -0.10989618639113e+04
Energy Value Units
HF -1097.3470053 Eh
MP2 -1098.9618639 Eh
MP3 -1098.8717482 Eh
MP4D -1098.9061413 Eh
MP4DQ -1098.8964157 Eh
MP4SDQ -1098.9047209 Eh
CCSD -1098.89629 Eh
CCSD(T) -1098.9294438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -7.9758 7.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8149 -76.3369 -38.3349 -0.0000 -0.0000 0.0000

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