GENERAL INFO

Title: /CCSD(T)_single_point_calculations b3lyp
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3743
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: -18271.2760326 Eh

alpha-alpha T2 = 0.1196583072e+00 E2 = -0.2690775205e+00
alpha-beta T2 = 0.5629835934e+00 E2 = -0.1344367686e+01
beta-beta T2 = 0.1196583072e+00 E2 = -0.2690775205e+00
ANorm 0.1342497750e+01
E2 -0.1882522727e+01
EUMP2 -0.18273158555307e+05
Energy Value Units
HF -18271.2760326 Eh
MP2 -18273.1585553 Eh
MP3 -18273.1667346 Eh
MP4D -18273.2298634 Eh
MP4DQ -18273.1727802 Eh
MP4SDQ -18273.1983227 Eh
CCSD -18273.18698 Eh
CCSD(T) -18273.2888825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2235 0.0375 0.0014 0.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2984 -134.2309 -160.2165 0.0213 -0.1870 -0.8174

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