GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472952
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -2450.28659416 Eh

alpha-alpha T2 = 0.3870576518e-01 E2 = -0.1982336511e+00
alpha-beta T2 = 0.1715784373e+00 E2 = -0.8346879215e+00
beta-beta T2 = 0.3870576518e-01 E2 = -0.1982336511e+00
ANorm 0.1117582197e+01
E2 -0.1231155224e+01
EUMP2 -0.24515177493883e+04
Energy Value Units
HF -2450.2865942 Eh
MP2 -2451.5177494 Eh
MP3 -2451.4499392 Eh
MP4D -2451.4764755 Eh
MP4DQ -2451.4685662 Eh
MP4SDQ -2451.4836291 Eh
CCSD -2451.4742763 Eh
CCSD(T) -2451.5068533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.7945 0.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6922 -54.8225 -36.1352 -0.0000 -0.0000 -0.0000

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