GENERAL INFO

Title: 2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472962
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2GaXe2
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: -2778.43361254 Eh

alpha-alpha T2 = 0.5522979289e-01 E2 = -0.2939818892e+00
alpha-beta T2 = 0.2593268130e+00 E2 = -0.1180295114e+01
beta-beta T2 = 0.5522979289e-01 E2 = -0.2939818892e+00
ANorm 0.1170378742e+01
E2 -0.1768258893e+01
EUMP2 -0.27802018714313e+04
Energy Value Units
HF -2778.4336125 Eh
MP2 -2780.2018714 Eh
MP3 -2780.0992027 Eh
MP4D -2780.1415402 Eh
MP4DQ -2780.1278816 Eh
MP4SDQ -2780.1466053 Eh
CCSD -2780.1335158 Eh
CCSD(T) -2780.1780306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1121 4.2389 0.0000 4.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0542 -61.8019 -72.2519 1.3863 0.0000 -0.0000

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