GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472933
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -551.313793485 Eh

alpha-alpha T2 = 0.3295961122e-01 E2 = -0.1667917032e+00
alpha-beta T2 = 0.1831577832e+00 E2 = -0.7654874651e+00
beta-beta T2 = 0.3295961122e-01 E2 = -0.1667917032e+00
ANorm 0.1117621137e+01
E2 -0.1099070871e+01
EUMP2 -0.55241286435666e+03
Energy Value Units
HF -551.3137935 Eh
MP2 -552.4128644 Eh
MP3 -552.3822011 Eh
MP4D -552.4136714 Eh
MP4DQ -552.3981788 Eh
MP4SDQ -552.406466 Eh
CCSD -552.4049555 Eh
CCSD(T) -552.4352849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7502 -1.1180 0.0000 3.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4188 -28.1739 -38.4982 -4.1778 0.0000 0.0000

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