GENERAL INFO

Title: 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472981
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1026.74723577 Eh

alpha-alpha T2 = 0.6695632323e-01 E2 = -0.3396550823e+00
alpha-beta T2 = 0.2808602557e+00 E2 = -0.1309754614e+01
beta-beta T2 = 0.6695632323e-01 E2 = -0.3396550823e+00
ANorm 0.1189442265e+01
E2 -0.1989064779e+01
EUMP2 -0.10287363005482e+04
Energy Value Units
HF -1026.7472358 Eh
MP2 -1028.7363005 Eh
MP3 -1028.6011324 Eh
MP4D -1028.6465875 Eh
MP4DQ -1028.6319165 Eh
MP4SDQ -1028.6517965 Eh
CCSD -1028.6386321 Eh
CCSD(T) -1028.6853624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 7.6072 7.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6192 -93.1346 -47.6182 -0.0000 0.0000 0.0000

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