GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472975
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -698.345081463 Eh

alpha-alpha T2 = 0.5201086211e-01 E2 = -0.2465273001e+00
alpha-beta T2 = 0.2313962698e+00 E2 = -0.1003798220e+01
beta-beta T2 = 0.5201086211e-01 E2 = -0.2465273001e+00
ANorm 0.1155602870e+01
E2 -0.1496852821e+01
EUMP2 -0.69984193428378e+03
Energy Value Units
HF -698.3450815 Eh
MP2 -699.8419343 Eh
MP3 -699.7349997 Eh
MP4D -699.7730543 Eh
MP4DQ -699.7553564 Eh
MP4SDQ -699.7788139 Eh
CCSD -699.7658098 Eh
CCSD(T) -699.8102333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0799 1.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7458 -53.7458 -70.1045 0.0000 0.0000 0.0000

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