GENERAL INFO

Title: 2g
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472986
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: -1026.70623610 Eh

alpha-alpha T2 = 0.6662949582e-01 E2 = -0.3412866027e+00
alpha-beta T2 = 0.2956747560e+00 E2 = -0.1334751732e+01
beta-beta T2 = 0.6662949582e-01 E2 = -0.3412866027e+00
ANorm 0.1195380169e+01
E2 -0.2017324937e+01
EUMP2 -0.10287235610365e+04
Energy Value Units
HF -1026.7062361 Eh
MP2 -1028.723561 Eh
MP3 -1028.580973 Eh
MP4D -1028.6291302 Eh
MP4DQ -1028.6126815 Eh
MP4SDQ -1028.6313724 Eh
CCSD -1028.6179618 Eh
CCSD(T) -1028.6645758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 13.6042 13.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8136 -80.8136 -25.0022 0.0000 0.0000 0.0000

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