GENERAL INFO

Title: 1d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472944
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -768.756170254 Eh

alpha-alpha T2 = 0.3294939267e-01 E2 = -0.1690443587e+00
alpha-beta T2 = 0.1817747803e+00 E2 = -0.7604781587e+00
beta-beta T2 = 0.3294939267e-01 E2 = -0.1690443587e+00
ANorm 0.1116993091e+01
E2 -0.1098566876e+01
EUMP2 -0.76985473713034e+03
Energy Value Units
HF -768.7561703 Eh
MP2 -769.8547371 Eh
MP3 -769.8112359 Eh
MP4D -769.8392209 Eh
MP4DQ -769.8252824 Eh
MP4SDQ -769.8373032 Eh
CCSD -769.8315758 Eh
CCSD(T) -769.8623623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.0537 4.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9633 -42.9633 -14.3139 0.0000 0.0000 0.0000

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