GENERAL INFO

Title: 2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472984
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: -1026.72868526 Eh

alpha-alpha T2 = 0.6675968867e-01 E2 = -0.3418783798e+00
alpha-beta T2 = 0.2949090148e+00 E2 = -0.1335225553e+01
beta-beta T2 = 0.6675968867e-01 E2 = -0.3418783798e+00
ANorm 0.1195168771e+01
E2 -0.2018982313e+01
EUMP2 -0.10287476675706e+04
Energy Value Units
HF -1026.7286853 Eh
MP2 -1028.7476676 Eh
MP3 -1028.6045587 Eh
MP4D -1028.6529845 Eh
MP4DQ -1028.6367596 Eh
MP4SDQ -1028.6555308 Eh
CCSD -1028.6419715 Eh
CCSD(T) -1028.6885325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4722 0.6572 0.0000 3.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7832 -70.0839 -80.9160 -2.0016 0.0000 0.0000

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