GENERAL INFO

Title: 2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472951
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1097.09932506 Eh

alpha-alpha T2 = 0.5027172698e-01 E2 = -0.2677133814e+00
alpha-beta T2 = 0.2448541656e+00 E2 = -0.1088925763e+01
beta-beta T2 = 0.5027172698e-01 E2 = -0.2677133814e+00
ANorm 0.1159912764e+01
E2 -0.1624352525e+01
EUMP2 -0.10987236775904e+04
Energy Value Units
HF -1097.0993251 Eh
MP2 -1098.7236776 Eh
MP3 -1098.6387938 Eh
MP4D -1098.6777319 Eh
MP4DQ -1098.6634042 Eh
MP4SDQ -1098.6757331 Eh
CCSD -1098.6671851 Eh
CCSD(T) -1098.7047112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1318 5.5706 0.0000 5.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4046 -56.6202 -68.9966 -0.0384 -0.0000 -0.0000

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