GENERAL INFO

Title: 1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472943
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: AlF2Xe
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: -768.801445242 Eh

alpha-alpha T2 = 0.3228384084e-01 E2 = -0.1690594348e+00
alpha-beta T2 = 0.1736724338e+00 E2 = -0.7564448221e+00
beta-beta T2 = 0.3228384084e-01 E2 = -0.1690594348e+00
ANorm 0.1112762380e+01
E2 -0.1094563692e+01
EUMP2 -0.76989600893327e+03
Energy Value Units
HF -768.8014452 Eh
MP2 -769.8960089 Eh
MP3 -769.8519965 Eh
MP4D -769.8782819 Eh
MP4DQ -769.865931 Eh
MP4SDQ -769.8772779 Eh
CCSD -769.8717826 Eh
CCSD(T) -769.9006456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -5.3178 5.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5949 -42.5949 -23.4516 0.0000 0.0000 0.0000

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