GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472937
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -879.708644324 Eh

alpha-alpha T2 = 0.5447430413e-01 E2 = -0.2744570970e+00
alpha-beta T2 = 0.2837303483e+00 E2 = -0.1126447196e+01
beta-beta T2 = 0.5447430413e-01 E2 = -0.2744570970e+00
ANorm 0.1180118196e+01
E2 -0.1675361390e+01
EUMP2 -0.88138400571390e+03
Energy Value Units
HF -879.7086443 Eh
MP2 -881.3840057 Eh
MP3 -881.2941254 Eh
MP4D -881.3400291 Eh
MP4DQ -881.3124758 Eh
MP4SDQ -881.3238706 Eh
CCSD -881.3185225 Eh
CCSD(T) -881.3668234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.4614 2.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0298 -64.0298 -36.6058 0.0000 0.0000 0.0000

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