GENERAL INFO

Title: 1d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472932
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: -551.439409275 Eh

alpha-alpha T2 = 0.3177235847e-01 E2 = -0.1684019200e+00
alpha-beta T2 = 0.1701301553e+00 E2 = -0.7625160235e+00
beta-beta T2 = 0.3177235847e-01 E2 = -0.1684019200e+00
ANorm 0.1110709175e+01
E2 -0.1099319864e+01
EUMP2 -0.55253872913863e+03
Energy Value Units
HF -551.4394093 Eh
MP2 -552.5387291 Eh
MP3 -552.5015795 Eh
MP4D -552.5281708 Eh
MP4DQ -552.5157078 Eh
MP4SDQ -552.5260839 Eh
CCSD -552.5220567 Eh
CCSD(T) -552.5511687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 6.5814 6.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6954 -37.6954 -35.1485 0.0000 0.0000 0.0000

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