GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472964
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -716.077455598 Eh

alpha-alpha T2 = 0.4496338634e-01 E2 = -0.2151740675e+00
alpha-beta T2 = 0.2068191001e+00 E2 = -0.8906607793e+00
beta-beta T2 = 0.4496338634e-01 E2 = -0.2151740675e+00
ANorm 0.1138747502e+01
E2 -0.1321008914e+01
EUMP2 -0.71739846451203e+03
Energy Value Units
HF -716.0774556 Eh
MP2 -717.3984645 Eh
MP3 -717.3254703 Eh
MP4D -717.355222 Eh
MP4DQ -717.33904 Eh
MP4SDQ -717.3599197 Eh
CCSD -717.3489387 Eh
CCSD(T) -717.3887945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.5718 2.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4785 -50.4785 -68.6624 0.0000 0.0000 0.0000

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