GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472960
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: -2778.43320489 Eh

alpha-alpha T2 = 0.5477211695e-01 E2 = -0.2931831791e+00
alpha-beta T2 = 0.2585574254e+00 E2 = -0.1178457412e+01
beta-beta T2 = 0.5477211695e-01 E2 = -0.2931831791e+00
ANorm 0.1169658779e+01
E2 -0.1764823770e+01
EUMP2 -0.27801980286567e+04
Energy Value Units
HF -2778.4332049 Eh
MP2 -2780.1980287 Eh
MP3 -2780.0960305 Eh
MP4D -2780.1384011 Eh
MP4DQ -2780.124934 Eh
MP4SDQ -2780.1436212 Eh
CCSD -2780.1307145 Eh
CCSD(T) -2780.1747615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -15.4915 0.0000 15.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3863 -3.6775 -72.3864 0.0286 0.0000 0.0000

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