GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472978
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -698.395625651 Eh

alpha-alpha T2 = 0.4781421363e-01 E2 = -0.2379279481e+00
alpha-beta T2 = 0.2273196604e+00 E2 = -0.9945450722e+00
beta-beta T2 = 0.4781421363e-01 E2 = -0.2379279481e+00
ANorm 0.1150194804e+01
E2 -0.1470400968e+01
EUMP2 -0.69986602661984e+03
Energy Value Units
HF -698.3956257 Eh
MP2 -699.8660266 Eh
MP3 -699.7773866 Eh
MP4D -699.8142342 Eh
MP4DQ -699.7986924 Eh
MP4SDQ -699.8112167 Eh
CCSD -699.8032876 Eh
CCSD(T) -699.8386997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1424 3.9857 0.0000 3.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0207 -43.5706 -55.9254 2.5145 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License