GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472967
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2InXe
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -716.083452853 Eh

alpha-alpha T2 = 0.4066800385e-01 E2 = -0.2064312535e+00
alpha-beta T2 = 0.2050876764e+00 E2 = -0.8820069449e+00
beta-beta T2 = 0.4066800385e-01 E2 = -0.2064312535e+00
ANorm 0.1134206191e+01
E2 -0.1294869452e+01
EUMP2 -0.71737832230461e+03
Energy Value Units
HF -716.0834529 Eh
MP2 -717.3783223 Eh
MP3 -717.3266468 Eh
MP4D -717.354841 Eh
MP4DQ -717.3392645 Eh
MP4SDQ -717.3502624 Eh
CCSD -717.3446358 Eh
CCSD(T) -717.3770067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1182 5.5243 -0.0000 5.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8242 -37.7946 -53.2713 2.5915 -0.0000 0.0000

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