GENERAL INFO

Title: 2d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472971
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: -1044.38301250 Eh

alpha-alpha T2 = 0.6353085544e-01 E2 = -0.3151536879e+00
alpha-beta T2 = 0.2777237435e+00 E2 = -0.1224646581e+01
beta-beta T2 = 0.6353085544e-01 E2 = -0.3151536879e+00
ANorm 0.1185236455e+01
E2 -0.1854953957e+01
EUMP2 -0.10462379664572e+04
Energy Value Units
HF -1044.3830125 Eh
MP2 -1046.2379665 Eh
MP3 -1046.1220163 Eh
MP4D -1046.1649592 Eh
MP4DQ -1046.1468946 Eh
MP4SDQ -1046.1691536 Eh
CCSD -1046.1549783 Eh
CCSD(T) -1046.2040056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5834 1.3043 -0.0000 2.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4866 -88.5344 -76.4288 15.9898 0.0000 0.0000

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