GENERAL INFO

Title: 2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472972
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2InXe2
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: -1044.42168982 Eh

alpha-alpha T2 = 0.5958162937e-01 E2 = -0.3102148475e+00
alpha-beta T2 = 0.2724916165e+00 E2 = -0.1221973127e+01
beta-beta T2 = 0.5958162937e-01 E2 = -0.3102148475e+00
ANorm 0.1179684227e+01
E2 -0.1842402822e+01
EUMP2 -0.10462640926446e+04
Energy Value Units
HF -1044.4216898 Eh
MP2 -1046.2640926 Eh
MP3 -1046.158675 Eh
MP4D -1046.1982493 Eh
MP4DQ -1046.1820126 Eh
MP4SDQ -1046.199136 Eh
CCSD -1046.1880817 Eh
CCSD(T) -1046.2315459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2281 2.7986 0.0000 4.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8934 -68.1409 -78.4232 1.1060 0.0000 0.0000

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