GENERAL INFO

Title: /CCSD(T)_single_point_calculations cam-b3lyp
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3744
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: -18271.2769322 Eh

alpha-alpha T2 = 0.1192391354e+00 E2 = -0.2694339204e+00
alpha-beta T2 = 0.5591446520e+00 E2 = -0.1342537568e+01
beta-beta T2 = 0.1192391354e+00 E2 = -0.2694339204e+00
ANorm 0.1340754609e+01
E2 -0.1881405409e+01
EUMP2 -0.18273158337634e+05
Energy Value Units
HF -18271.2769322 Eh
MP2 -18273.1583376 Eh
MP3 -18273.1663216 Eh
MP4D -18273.2288912 Eh
MP4DQ -18273.1724132 Eh
MP4SDQ -18273.1976155 Eh
CCSD -18273.1862679 Eh
CCSD(T) -18273.2873242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1867 0.1460 0.0136 0.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4079 -134.3784 -160.1515 0.0429 0.5026 0.7231

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