GENERAL INFO

Title: 2f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472985
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2TlXe2
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: -1026.72874321 Eh

alpha-alpha T2 = 0.6621331950e-01 E2 = -0.3407513671e+00
alpha-beta T2 = 0.2937517771e+00 E2 = -0.1332457297e+01
beta-beta T2 = 0.6621331950e-01 E2 = -0.3407513671e+00
ANorm 0.1194227121e+01
E2 -0.2013960032e+01
EUMP2 -0.10287427032460e+04
Energy Value Units
HF -1026.7287432 Eh
MP2 -1028.7427032 Eh
MP3 -1028.6017539 Eh
MP4D -1028.6494294 Eh
MP4DQ -1028.6332847 Eh
MP4SDQ -1028.6519945 Eh
CCSD -1028.6387791 Eh
CCSD(T) -1028.6848554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4748 8.6789 -0.0000 9.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2917 -54.1593 -81.0238 15.6962 0.0000 -0.0000

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