GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472941
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: AlF2Xe
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: -769.048416095 Eh

alpha-alpha T2 = 0.3326254136e-01 E2 = -0.1717555552e+00
alpha-beta T2 = 0.1518887824e+00 E2 = -0.7425198933e+00
beta-beta T2 = 0.3326254136e-01 E2 = -0.1717555552e+00
ANorm 0.1103817859e+01
E2 -0.1086031004e+01
EUMP2 -0.77013444709825e+03
Energy Value Units
HF -769.0484161 Eh
MP2 -770.1344471 Eh
MP3 -770.0853206 Eh
MP4D -770.1068944 Eh
MP4DQ -770.0989539 Eh
MP4SDQ -770.1064138 Eh
CCSD -770.1008961 Eh
CCSD(T) -770.1257117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0455 0.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4264 -49.9460 -33.2229 -0.0000 -0.0000 -0.0000

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