GENERAL INFO

Title: 2d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473033
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2InXe2
Calculation type: Geometry optimization Minimum
Method(s): RMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1044.38301253 Eh

alpha-alpha T2 = 0.6353085213e-01 E2 = -0.3151536839e+00
alpha-beta T2 = 0.2777237205e+00 E2 = -0.1224646554e+01
beta-beta T2 = 0.6353085213e-01 E2 = -0.3151536839e+00
ANorm 0.1185236443e+01
E2 -0.1854953922e+01
EUMP2 -0.10462379664516e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5834 1.3044 0.0000 2.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4866 -88.5343 -76.4288 15.9898 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1044.38301253 Eh
Zero-point correction 0.004228 Eh
Thermal correction to Energy 0.012597 Eh
Thermal correction to Enthalpy 0.013541 Eh
Thermal correction to Gibbs Free Energy -0.035976 Eh
Sum of electronic and zero-point Energies -1046.233739 Eh
Sum of electronic and thermal Energies -1046.225370 Eh
Sum of electronic and thermal Enthalpies -1046.224426 Eh
Sum of electronic and thermal Free Energies -1046.273942 Eh

alpha-alpha T2 = 0.6353085159e-01 E2 = -0.3151536837e+00
alpha-beta T2 = 0.2777237249e+00 E2 = -0.1224646558e+01
beta-beta T2 = 0.6353085159e-01 E2 = -0.3151536837e+00
ANorm 0.1676177454e+01
E2 -0.1854953926e+01
EUMP2 -0.10462379664552e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5834 1.3044 0.0000 2.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4866 -88.5343 -76.4288 15.9898 0.0000 -0.0000

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