GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472949
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1097.09866000 Eh

alpha-alpha T2 = 0.4998814911e-01 E2 = -0.2672733095e+00
alpha-beta T2 = 0.2445796738e+00 E2 = -0.1088065497e+01
beta-beta T2 = 0.4998814911e-01 E2 = -0.2672733095e+00
ANorm 0.1159549901e+01
E2 -0.1622612116e+01
EUMP2 -0.10987212721205e+04
Energy Value Units
HF -1097.09866 Eh
MP2 -1098.7212721 Eh
MP3 -1098.6366995 Eh
MP4D -1098.6757247 Eh
MP4DQ -1098.6614402 Eh
MP4SDQ -1098.6737905 Eh
CCSD -1098.6653727 Eh
CCSD(T) -1098.7026207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -15.8252 15.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0854 -69.0854 1.1406 0.0000 0.0000 0.0000

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