GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472982
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1026.72831071 Eh

alpha-alpha T2 = 0.6613021764e-01 E2 = -0.3405342840e+00
alpha-beta T2 = 0.2937363572e+00 E2 = -0.1332102660e+01
beta-beta T2 = 0.6613021764e-01 E2 = -0.3405342840e+00
ANorm 0.1194151076e+01
E2 -0.2013171228e+01
EUMP2 -0.10287414819334e+04
Energy Value Units
HF -1026.7283107 Eh
MP2 -1028.7414819 Eh
MP3 -1028.6008483 Eh
MP4D -1028.6484698 Eh
MP4DQ -1028.6322547 Eh
MP4SDQ -1028.6510234 Eh
CCSD -1028.6378213 Eh
CCSD(T) -1028.6838935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 13.8169 13.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0743 -81.0743 -25.4419 0.0000 0.0000 0.0000

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