GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472935
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: -880.026866311 Eh

alpha-alpha T2 = 0.5249418377e-01 E2 = -0.2757778704e+00
alpha-beta T2 = 0.2268153127e+00 E2 = -0.1093422119e+01
beta-beta T2 = 0.5249418377e-01 E2 = -0.2757778704e+00
ANorm 0.1154037989e+01
E2 -0.1644977860e+01
EUMP2 -0.88167184417076e+03
Energy Value Units
HF -880.0268663 Eh
MP2 -881.6718442 Eh
MP3 -881.5807879 Eh
MP4D -881.6161857 Eh
MP4DQ -881.6036688 Eh
MP4SDQ -881.6132861 Eh
CCSD -881.6045722 Eh
CCSD(T) -881.6423665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.3529 0.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1992 -65.5347 -60.8284 -0.0000 0.0000 -0.0000

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