GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472942
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: -768.810355569 Eh

alpha-alpha T2 = 0.3642813452e-01 E2 = -0.1752208867e+00
alpha-beta T2 = 0.1785574896e+00 E2 = -0.7655721134e+00
beta-beta T2 = 0.3642813452e-01 E2 = -0.1752208867e+00
ANorm 0.1118666062e+01
E2 -0.1116013887e+01
EUMP2 -0.76992636945605e+03
Energy Value Units
HF -768.8103556 Eh
MP2 -769.9263695 Eh
MP3 -769.8688694 Eh
MP4D -769.8962288 Eh
MP4DQ -769.8826234 Eh
MP4SDQ -769.8977291 Eh
CCSD -769.8883229 Eh
CCSD(T) -769.9218721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.2660 7.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5371 -40.5371 -48.4649 0.0000 0.0000 0.0000

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