GENERAL INFO

Title: 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472959
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: -2778.58499061 Eh

alpha-alpha T2 = 0.5652737406e-01 E2 = -0.2967145716e+00
alpha-beta T2 = 0.2424827988e+00 E2 = -0.1166776821e+01
beta-beta T2 = 0.5652737406e-01 E2 = -0.2967145716e+00
ANorm 0.1164275546e+01
E2 -0.1760205964e+01
EUMP2 -0.27803451965756e+04
Energy Value Units
HF -2778.5849906 Eh
MP2 -2780.3451966 Eh
MP3 -2780.23637 Eh
MP4D -2780.2757312 Eh
MP4DQ -2780.2660206 Eh
MP4SDQ -2780.2819289 Eh
CCSD -2780.2696711 Eh
CCSD(T) -2780.3106155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -6.4098 6.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2386 -70.0705 -46.0873 0.0000 0.0000 0.0000

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