GENERAL INFO

Title: 2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472939
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: BF2Xe2
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: -879.744389320 Eh

alpha-alpha T2 = 0.4968630674e-01 E2 = -0.2673691494e+00
alpha-beta T2 = 0.2408275230e+00 E2 = -0.1095290990e+01
beta-beta T2 = 0.4968630674e-01 E2 = -0.2673691494e+00
ANorm 0.1157670133e+01
E2 -0.1630029289e+01
EUMP2 -0.88137441860877e+03
Energy Value Units
HF -879.7443893 Eh
MP2 -881.3744186 Eh
MP3 -881.2959706 Eh
MP4D -881.3356036 Eh
MP4DQ -881.321323 Eh
MP4SDQ -881.3327016 Eh
CCSD -881.3261075 Eh
CCSD(T) -881.3638748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5187 6.1872 0.0000 6.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4883 -49.7232 -63.9596 3.5287 -0.0000 0.0000

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