GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472974
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2TlXe
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: -698.449588422 Eh

alpha-alpha T2 = 0.4919240839e-01 E2 = -0.2412982277e+00
alpha-beta T2 = 0.2100730642e+00 E2 = -0.9779979240e+00
beta-beta T2 = 0.4919240839e-01 E2 = -0.2412982277e+00
ANorm 0.1143878438e+01
E2 -0.1460594379e+01
EUMP2 -0.69991018280179e+03
Energy Value Units
HF -698.4495884 Eh
MP2 -699.9101828 Eh
MP3 -699.815934 Eh
MP4D -699.8486067 Eh
MP4DQ -699.8357142 Eh
MP4SDQ -699.8547171 Eh
CCSD -699.8444573 Eh
CCSD(T) -699.8828664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.0001 1.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1978 -66.5873 -40.7083 -0.0000 0.0000 -0.0000

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