GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472956
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2GaXe
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: -2450.08608292 Eh

alpha-alpha T2 = 0.3637750786e-01 E2 = -0.1902280557e+00
alpha-beta T2 = 0.1920314803e+00 E2 = -0.8401416225e+00
beta-beta T2 = 0.3637750786e-01 E2 = -0.1902280557e+00
ANorm 0.1124627270e+01
E2 -0.1220597734e+01
EUMP2 -0.24513066806509e+04
Energy Value Units
HF -2450.0860829 Eh
MP2 -2451.3066807 Eh
MP3 -2451.2568391 Eh
MP4D -2451.2881143 Eh
MP4DQ -2451.27508 Eh
MP4SDQ -2451.2880886 Eh
CCSD -2451.2804041 Eh
CCSD(T) -2451.313949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7381 -4.5432 0.0000 5.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2365 -32.4397 -47.0626 5.1422 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License