GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472958
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -2778.60182184 Eh

alpha-alpha T2 = 0.5695383988e-01 E2 = -0.2981939387e+00
alpha-beta T2 = 0.2432826560e+00 E2 = -0.1170737279e+01
beta-beta T2 = 0.5695383988e-01 E2 = -0.2981939387e+00
ANorm 0.1164985123e+01
E2 -0.1767125156e+01
EUMP2 -0.27803689469939e+04
Energy Value Units
HF -2778.6018218 Eh
MP2 -2780.368947 Eh
MP3 -2780.2598682 Eh
MP4D -2780.2992807 Eh
MP4DQ -2780.2890248 Eh
MP4SDQ -2780.3049174 Eh
CCSD -2780.2927089 Eh
CCSD(T) -2780.3345926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.3841 2.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7748 -81.2968 -70.3947 -0.0000 0.0000 -0.0000

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