GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472947
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: -1097.36644113 Eh

alpha-alpha T2 = 0.5145870944e-01 E2 = -0.2713823311e+00
alpha-beta T2 = 0.2237092782e+00 E2 = -0.1077888670e+01
beta-beta T2 = 0.5145870944e-01 E2 = -0.2713823311e+00
ANorm 0.1151792819e+01
E2 -0.1620653332e+01
EUMP2 -0.10989870944580e+04
Energy Value Units
HF -1097.3664411 Eh
MP2 -1098.9870945 Eh
MP3 -1098.8968467 Eh
MP4D -1098.9313575 Eh
MP4DQ -1098.9210971 Eh
MP4SDQ -1098.9294338 Eh
CCSD -1098.9210172 Eh
CCSD(T) -1098.9550894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8915 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7533 -76.0615 -67.2955 -0.0000 -0.0000 -0.0000

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