GENERAL INFO

Title: B6Cl5N2_(-)_CCSD(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305142
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B6Cl5N2
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -2554.91141264 Eh

alpha-alpha T2 = 0.1117075628e+00 E2 = -0.2696687196e+00
alpha-beta T2 = 0.5437207216e+00 E2 = -0.1460623324e+01
beta-beta T2 = 0.1117075628e+00 E2 = -0.2696687196e+00
ANorm 0.1329336619e+01
E2 -0.1999960764e+01
EUMP2 -0.25569113734023e+04
Energy Value Units
HF -2554.9114126 Eh
MP2 -2556.9113734 Eh
MP3 -2556.9537135 Eh
MP4D -2557.012953 Eh
MP4DQ -2556.9452991 Eh
MP4SDQ -2556.9625963 Eh
CCSD -2556.953269 Eh
CCSD(T) -2557.069898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -4.8245 4.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9728 -133.9728 -115.6483 0.0000 0.0000 0.0000

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