GENERAL INFO

Title: 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472969
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1044.52689158 Eh

alpha-alpha T2 = 0.5990168510e-01 E2 = -0.3090815992e+00
alpha-beta T2 = 0.2535457704e+00 E2 = -0.1197613948e+01
beta-beta T2 = 0.5990168510e-01 E2 = -0.3090815992e+00
ANorm 0.1171899800e+01
E2 -0.1815777147e+01
EUMP2 -0.10463426687294e+04
Energy Value Units
HF -1044.5268916 Eh
MP2 -1046.3426687 Eh
MP3 -1046.2366414 Eh
MP4D -1046.2747603 Eh
MP4DQ -1046.2628463 Eh
MP4SDQ -1046.27909 Eh
CCSD -1046.2680443 Eh
CCSD(T) -1046.3088393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -7.0547 7.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8054 -91.6796 -47.3320 -0.0000 -0.0000 -0.0000

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