GENERAL INFO

Title: 1d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472977
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: -698.330109144 Eh

alpha-alpha T2 = 0.5334950845e-01 E2 = -0.2479680406e+00
alpha-beta T2 = 0.2633866821e+00 E2 = -0.1029957486e+01
beta-beta T2 = 0.5334950845e-01 E2 = -0.2479680406e+00
ANorm 0.1170506599e+01
E2 -0.1525893567e+01
EUMP2 -0.69985600271145e+03
Energy Value Units
HF -698.3301091 Eh
MP2 -699.8560027 Eh
MP3 -699.7419061 Eh
MP4D -699.7855678 Eh
MP4DQ -699.7575122 Eh
MP4SDQ -699.7808524 Eh
CCSD -699.7712685 Eh
CCSD(T) -699.8205296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2506 0.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3533 -55.3533 0.8438 0.0000 0.0000 0.0000

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