GENERAL INFO

Title: 2d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472983
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: -1026.64598055 Eh

alpha-alpha T2 = 0.7063551648e-01 E2 = -0.3466886310e+00
alpha-beta T2 = 0.3035244584e+00 E2 = -0.1338903924e+01
beta-beta T2 = 0.7063551648e-01 E2 = -0.3466886310e+00
ANorm 0.1201996461e+01
E2 -0.2032281186e+01
EUMP2 -0.10286782617372e+04
Energy Value Units
HF -1026.6459806 Eh
MP2 -1028.6782617 Eh
MP3 -1028.5275411 Eh
MP4D -1028.5793429 Eh
MP4DQ -1028.5595744 Eh
MP4SDQ -1028.5842866 Eh
CCSD -1028.5678891 Eh
CCSD(T) -1028.6215552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8236 -0.1603 -0.0000 1.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7747 -88.5428 -79.8910 13.9143 0.0000 -0.0000

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