GENERAL INFO

Title: /CCSD(T)_single_point_calculations blyp
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3742
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: -18271.2709581 Eh

alpha-alpha T2 = 0.1203485852e+00 E2 = -0.2685678083e+00
alpha-beta T2 = 0.5692779677e+00 E2 = -0.1347546892e+01
beta-beta T2 = 0.1203485852e+00 E2 = -0.2685678083e+00
ANorm 0.1345353165e+01
E2 -0.1884682508e+01
EUMP2 -0.18273155640597e+05
Energy Value Units
HF -18271.2709581 Eh
MP2 -18273.1556406 Eh
MP3 -18273.1640994 Eh
MP4D -18273.2281395 Eh
MP4DQ -18273.1700801 Eh
MP4SDQ -18273.1961951 Eh
CCSD -18273.1848523 Eh
CCSD(T) -18273.2881636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1986 0.1226 0.0120 0.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0467 -134.0355 -160.3017 0.0323 0.5317 0.6238

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