GENERAL INFO

Title: 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472936
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: BF2Xe2
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: -880.032976157 Eh

alpha-alpha T2 = 0.5146848842e-01 E2 = -0.2733915790e+00
alpha-beta T2 = 0.2238806140e+00 E2 = -0.1087767653e+01
beta-beta T2 = 0.5146848842e-01 E2 = -0.2733915790e+00
ANorm 0.1151875684e+01
E2 -0.1634550811e+01
EUMP2 -0.88166752696853e+03
Energy Value Units
HF -880.0329762 Eh
MP2 -881.667527 Eh
MP3 -881.5793323 Eh
MP4D -881.6139807 Eh
MP4DQ -881.6022299 Eh
MP4SDQ -881.6114648 Eh
CCSD -881.6031078 Eh
CCSD(T) -881.639189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -7.6665 7.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6812 -65.6355 -35.0847 -0.0000 -0.0000 0.0000

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