GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472953
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: -2450.10946807 Eh

alpha-alpha T2 = 0.4108235114e-01 E2 = -0.2011423107e+00
alpha-beta T2 = 0.1940030436e+00 E2 = -0.8558124850e+00
beta-beta T2 = 0.4108235114e-01 E2 = -0.2011423107e+00
ANorm 0.1129675947e+01
E2 -0.1258097106e+01
EUMP2 -0.24513675651733e+04
Energy Value Units
HF -2450.1094681 Eh
MP2 -2451.3675652 Eh
MP3 -2451.2936401 Eh
MP4D -2451.3249219 Eh
MP4DQ -2451.3117476 Eh
MP4SDQ -2451.3331051 Eh
CCSD -2451.3201672 Eh
CCSD(T) -2451.3601299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.8462 3.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5703 -44.5703 -56.8279 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License