GENERAL INFO

Title: 2d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472950
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: AlF2Xe2
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1097.12564226 Eh

alpha-alpha T2 = 0.5495497752e-01 E2 = -0.2752052606e+00
alpha-beta T2 = 0.2466499869e+00 E2 = -0.1098569013e+01
beta-beta T2 = 0.5495497752e-01 E2 = -0.2752052606e+00
ANorm 0.1164714532e+01
E2 -0.1648979535e+01
EUMP2 -0.10987746217963e+04
Energy Value Units
HF -1097.1256423 Eh
MP2 -1098.7746218 Eh
MP3 -1098.6750407 Eh
MP4D -1098.714764 Eh
MP4DQ -1098.6996509 Eh
MP4SDQ -1098.7155738 Eh
CCSD -1098.7031594 Eh
CCSD(T) -1098.7454726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9563 3.3539 -0.0000 6.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0482 -78.3478 -66.1292 -12.9837 -0.0000 0.0000

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