GENERAL INFO

Title: 1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472931
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: -551.445608752 Eh

alpha-alpha T2 = 0.3187540184e-01 E2 = -0.1688813820e+00
alpha-beta T2 = 0.1699839348e+00 E2 = -0.7631906338e+00
beta-beta T2 = 0.3187540184e-01 E2 = -0.1688813820e+00
ANorm 0.1110736125e+01
E2 -0.1100953398e+01
EUMP2 -0.55254656214942e+03
Energy Value Units
HF -551.4456088 Eh
MP2 -552.5465621 Eh
MP3 -552.5090796 Eh
MP4D -552.5359779 Eh
MP4DQ -552.5235241 Eh
MP4SDQ -552.5339884 Eh
CCSD -552.5303767 Eh
CCSD(T) -552.5597442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5663 0.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5746 -37.5746 -36.4735 0.0000 0.0000 0.0000

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