ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent ButylAmine
Eps= 4.617800
Eps(inf)= 1.968690

JOB |

Energies

Energy Value Units
SCF Done: -379.678855831 Eh

alpha-alpha T2 = 0.4337370743e-01 E2 = -0.1497070460e+00
alpha-beta T2 = 0.2418979038e+00 E2 = -0.8493169029e+00
beta-beta T2 = 0.4337370743e-01 E2 = -0.1497070460e+00
ANorm 0.1152668781e+01
E2 -0.1148730995e+01
EUMP2 -0.38082758682562e+03
Energy Value Units
HF -379.6788558 Eh
MP2 -380.8275868 Eh
MP3 -380.8448603 Eh
MP4D -380.870983 Eh
MP4DQ -380.849641 Eh
MP4SDQ -380.8653577 Eh
CCSD -380.8624149 Eh
CCSD(T) -380.9073954 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0554 2.6104 0.6427 7.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8696 -42.4622 -38.0788 -0.5751 -0.2411 0.0381

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