GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472929
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: BF2Xe
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: -551.734344687 Eh

alpha-alpha T2 = 0.3359002464e-01 E2 = -0.1747781123e+00
alpha-beta T2 = 0.1528055071e+00 E2 = -0.7552255202e+00
beta-beta T2 = 0.3359002464e-01 E2 = -0.1747781123e+00
ANorm 0.1104529563e+01
E2 -0.1104781745e+01
EUMP2 -0.55283912643161e+03
Energy Value Units
HF -551.7343447 Eh
MP2 -552.8391264 Eh
MP3 -552.7920923 Eh
MP4D -552.8138434 Eh
MP4DQ -552.8039416 Eh
MP4SDQ -552.8123087 Eh
CCSD -552.8068937 Eh
CCSD(T) -552.8345321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1477 0.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3498 -39.2192 -29.5437 -0.0000 -0.0000 0.0000

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