GENERAL INFO

Title: 1d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472966
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: -716.027429914 Eh

alpha-alpha T2 = 0.4622674326e-01 E2 = -0.2166121483e+00
alpha-beta T2 = 0.2392378619e+00 E2 = -0.9155253647e+00
beta-beta T2 = 0.4622674326e-01 E2 = -0.2166121483e+00
ANorm 0.1153989319e+01
E2 -0.1348749661e+01
EUMP2 -0.71737617957528e+03
Energy Value Units
HF -716.0274299 Eh
MP2 -717.3761796 Eh
MP3 -717.2993648 Eh
MP4D -717.3344288 Eh
MP4DQ -717.3075084 Eh
MP4SDQ -717.3295961 Eh
CCSD -717.3212749 Eh
CCSD(T) -717.3671745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5519 0.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7296 -52.7296 0.5823 0.0000 0.0000 0.0000

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