GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472970
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2InXe2
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: -1044.42140006 Eh

alpha-alpha T2 = 0.5901716814e-01 E2 = -0.3091844897e+00
alpha-beta T2 = 0.2714683920e+00 E2 = -0.1219571056e+01
beta-beta T2 = 0.5901716814e-01 E2 = -0.3091844897e+00
ANorm 0.1178771703e+01
E2 -0.1837940035e+01
EUMP2 -0.10462593400924e+04
Energy Value Units
HF -1044.4214001 Eh
MP2 -1046.2593401 Eh
MP3 -1046.1553487 Eh
MP4D -1046.1946613 Eh
MP4DQ -1046.1785708 Eh
MP4SDQ -1046.1957176 Eh
CCSD -1046.184808 Eh
CCSD(T) -1046.2278012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -15.5767 15.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5539 -78.5539 -10.7854 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License