GENERAL INFO

Title: exa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438862
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
Calculation type: Single point Structure
Method(s): RCCSD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -230.533557341 Eh

alpha-alpha T2 = 0.4673096669e-01 E2 = -0.1260747156e+00
alpha-beta T2 = 0.2566939086e+00 E2 = -0.7839029324e+00
beta-beta T2 = 0.4673096669e-01 E2 = -0.1260747156e+00
ANorm 0.1161962066e+01
E2 -0.1036052364e+01
EUMP2 -0.23156960970478e+03
Energy Value Units
HF -230.5335573 Eh
MP2 -231.5696097 Eh
MP3 -231.5775218 Eh
MP4D -231.6044594 Eh
MP4DQ -231.5696449 Eh
MP4SDQ -231.5799059 Eh
CCSD -231.578701 Eh
CCSD(T) -231.6387824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0764 2.2439 0.0000 3.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0471 -36.1116 -35.6318 -4.1169 0.0000 0.0000

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