GENERAL INFO

Title: 2d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472961
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: -2778.41619981 Eh

alpha-alpha T2 = 0.5992118164e-01 E2 = -0.3016222737e+00
alpha-beta T2 = 0.2652473459e+00 E2 = -0.1191117351e+01
beta-beta T2 = 0.5992118164e-01 E2 = -0.3016222737e+00
ANorm 0.1176898343e+01
E2 -0.1794361899e+01
EUMP2 -0.27802105617092e+04
Energy Value Units
HF -2778.4161998 Eh
MP2 -2780.2105617 Eh
MP3 -2780.0935916 Eh
MP4D -2780.1378272 Eh
MP4DQ -2780.1224732 Eh
MP4SDQ -2780.1451819 Eh
CCSD -2780.1291778 Eh
CCSD(T) -2780.1786834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4055 1.5812 -0.0000 3.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8960 -82.0355 -70.3368 12.6003 -0.0000 0.0000

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