GENERAL INFO

Title: /CCSD(T)_single_point_calculations m06-2x
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3741
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C7Br7
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -18271.2765570 Eh

alpha-alpha T2 = 0.1193844540e+00 E2 = -0.2696446185e+00
alpha-beta T2 = 0.5596176552e+00 E2 = -0.1343141305e+01
beta-beta T2 = 0.1193844540e+00 E2 = -0.2696446185e+00
ANorm 0.1341039359e+01
E2 -0.1882430542e+01
EUMP2 -0.18273158987512e+05
Energy Value Units
HF -18271.276557 Eh
MP2 -18273.1589875 Eh
MP3 -18273.1665703 Eh
MP4D -18273.2292251 Eh
MP4DQ -18273.1726413 Eh
MP4SDQ -18273.1978783 Eh
CCSD -18273.1865118 Eh
CCSD(T) -18273.287748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2026 0.1331 0.0094 0.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4219 -134.3426 -160.0596 0.0015 0.0462 0.9124

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