GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472968
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: -1044.54211360 Eh

alpha-alpha T2 = 0.6031952202e-01 E2 = -0.3106604664e+00
alpha-beta T2 = 0.2539937940e+00 E2 = -0.1201190744e+01
beta-beta T2 = 0.6031952202e-01 E2 = -0.3106604664e+00
ANorm 0.1172447371e+01
E2 -0.1822511676e+01
EUMP2 -0.10463646252725e+04
Energy Value Units
HF -1044.5421136 Eh
MP2 -1046.3646253 Eh
MP3 -1046.2574685 Eh
MP4D -1046.295782 Eh
MP4DQ -1046.2836611 Eh
MP4SDQ -1046.2997266 Eh
CCSD -1046.2887091 Eh
CCSD(T) -1046.33013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.6695 1.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3789 -92.0472 -73.3324 -0.0000 -0.0000 -0.0000

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