GENERAL INFO

Title: 1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472965
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2InXe
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: -716.123945286 Eh

alpha-alpha T2 = 0.4139491576e-01 E2 = -0.2111114484e+00
alpha-beta T2 = 0.2008721993e+00 E2 = -0.8883657972e+00
beta-beta T2 = 0.4139491576e-01 E2 = -0.2111114484e+00
ANorm 0.1132988098e+01
E2 -0.1310588694e+01
EUMP2 -0.71743453397947e+03
Energy Value Units
HF -716.1239453 Eh
MP2 -717.434534 Eh
MP3 -717.3709235 Eh
MP4D -717.3975754 Eh
MP4DQ -717.3833464 Eh
MP4SDQ -717.3995026 Eh
CCSD -717.3915063 Eh
CCSD(T) -717.4262168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -5.1802 5.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0503 -52.0503 -32.3296 0.0000 0.0000 0.0000

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