GENERAL INFO

Title: 1d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472955
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -2450.06164299 Eh

alpha-alpha T2 = 0.3984941665e-01 E2 = -0.1980130102e+00
alpha-beta T2 = 0.2084392812e+00 E2 = -0.8619567193e+00
beta-beta T2 = 0.3984941665e-01 E2 = -0.1980130102e+00
ANorm 0.1134961724e+01
E2 -0.1257982740e+01
EUMP2 -0.24513196257285e+04
Energy Value Units
HF -2450.061643 Eh
MP2 -2451.3196257 Eh
MP3 -2451.2525244 Eh
MP4D -2451.2872399 Eh
MP4DQ -2451.270151 Eh
MP4SDQ -2451.2915761 Eh
CCSD -2451.2796892 Eh
CCSD(T) -2451.321353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.9047 3.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3292 -46.3292 -3.0337 0.0000 0.0000 0.0000

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