GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472945
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -768.735750618 Eh

alpha-alpha T2 = 0.3188067491e-01 E2 = -0.1648411896e+00
alpha-beta T2 = 0.1782324286e+00 E2 = -0.7505521556e+00
beta-beta T2 = 0.3188067491e-01 E2 = -0.1648411896e+00
ANorm 0.1114447746e+01
E2 -0.1080234535e+01
EUMP2 -0.76981598515292e+03
Energy Value Units
HF -768.7357506 Eh
MP2 -769.8159852 Eh
MP3 -769.7815231 Eh
MP4D -769.8096974 Eh
MP4DQ -769.795649 Eh
MP4SDQ -769.8031027 Eh
CCSD -769.7996346 Eh
CCSD(T) -769.8268649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0682 -5.0237 0.0000 7.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7723 -28.8304 -43.5035 -9.2327 0.0000 0.0000

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