GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472930
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -551.499608288 Eh

alpha-alpha T2 = 0.3540194562e-01 E2 = -0.1754497350e+00
alpha-beta T2 = 0.1704461149e+00 E2 = -0.7717259881e+00
beta-beta T2 = 0.3540194562e-01 E2 = -0.1754497350e+00
ANorm 0.1114114001e+01
E2 -0.1122625458e+01
EUMP2 -0.55262223374591e+03
Energy Value Units
HF -551.4996083 Eh
MP2 -552.6222337 Eh
MP3 -552.5712739 Eh
MP4D -552.5971303 Eh
MP4DQ -552.5839208 Eh
MP4SDQ -552.5984086 Eh
CCSD -552.5900872 Eh
CCSD(T) -552.6234862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.2684 7.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7353 -36.7353 -32.5726 0.0000 0.0000 0.0000

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