GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472963
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -716.228829045 Eh

alpha-alpha T2 = 0.4211840731e-01 E2 = -0.2106766655e+00
alpha-beta T2 = 0.1827496225e+00 E2 = -0.8657511114e+00
beta-beta T2 = 0.4211840731e-01 E2 = -0.2106766655e+00
ANorm 0.1125604921e+01
E2 -0.1287104442e+01
EUMP2 -0.71751593348768e+03
Energy Value Units
HF -716.228829 Eh
MP2 -717.5159335 Eh
MP3 -717.4508415 Eh
MP4D -717.4761778 Eh
MP4DQ -717.4660395 Eh
MP4SDQ -717.4814548 Eh
CCSD -717.4732913 Eh
CCSD(T) -717.50577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0000 -0.0005 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1853 -65.2137 -49.4049 0.0002 -0.0008 -0.0000

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