GENERAL INFO

Title: B6Cl5(H2O)_(-)_CCSD(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305145
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: H2B6Cl5O
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: -2522.00292077 Eh

alpha-alpha T2 = 0.9869208333e-01 E2 = -0.2476581728e+00
alpha-beta T2 = 0.4869912329e+00 E2 = -0.1365892323e+01
beta-beta T2 = 0.9869208333e-01 E2 = -0.2476581728e+00
ANorm 0.1297834889e+01
E2 -0.1861208668e+01
EUMP2 -0.25238641294375e+04
Energy Value Units
HF -2522.0029208 Eh
MP2 -2523.8641294 Eh
MP3 -2523.9351233 Eh
MP4D -2523.979373 Eh
MP4DQ -2523.9224179 Eh
MP4SDQ -2523.9332632 Eh
CCSD -2523.9278974 Eh
CCSD(T) -2524.0277504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2396 2.8063 -0.0000 6.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6003 -130.1587 -129.1884 -3.2071 0.0000 -0.0000

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