GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472980
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: -1026.75638731 Eh

alpha-alpha T2 = 0.6764142010e-01 E2 = -0.3416659678e+00
alpha-beta T2 = 0.2819193302e+00 E2 = -0.1314137267e+01
beta-beta T2 = 0.6764142010e-01 E2 = -0.3416659678e+00
ANorm 0.1190463007e+01
E2 -0.1997469203e+01
EUMP2 -0.10287538565084e+04
Energy Value Units
HF -1026.7563873 Eh
MP2 -1028.7538565 Eh
MP3 -1028.6158214 Eh
MP4D -1028.6621577 Eh
MP4DQ -1028.6474385 Eh
MP4SDQ -1028.6675483 Eh
CCSD -1028.6539035 Eh
CCSD(T) -1028.7014953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0573 0.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8196 -62.3918 -72.1588 0.0000 0.0000 -0.0000

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