GENERAL INFO

Title: 1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472954
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2GaXe
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: -2450.13584294 Eh

alpha-alpha T2 = 0.3711809180e-01 E2 = -0.1950495051e+00
alpha-beta T2 = 0.1878587619e+00 E2 = -0.8470926820e+00
beta-beta T2 = 0.3711809180e-01 E2 = -0.1950495051e+00
ANorm 0.1123429991e+01
E2 -0.1237191692e+01
EUMP2 -0.24513730346351e+04
Energy Value Units
HF -2450.1358429 Eh
MP2 -2451.3730346 Eh
MP3 -2451.3114901 Eh
MP4D -2451.3411733 Eh
MP4DQ -2451.3295928 Eh
MP4SDQ -2451.3472854 Eh
CCSD -2451.3372951 Eh
CCSD(T) -2451.3730204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -4.9379 4.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8901 -45.8901 -26.0299 0.0000 0.0000 0.0000

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