GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473025
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2InXe
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -716.077457826 Eh

alpha-alpha T2 = 0.4496324739e-01 E2 = -0.2151774184e+00
alpha-beta T2 = 0.2067894611e+00 E2 = -0.8906520765e+00
beta-beta T2 = 0.4496324739e-01 E2 = -0.2151774184e+00
ANorm 0.1138734366e+01
E2 -0.1321006913e+01
EUMP2 -0.71739846473963e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.5667 2.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4779 -50.4779 -68.6689 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -716.077457826 Eh
Zero-point correction 0.003947 Eh
Thermal correction to Energy 0.010240 Eh
Thermal correction to Enthalpy 0.011184 Eh
Thermal correction to Gibbs Free Energy -0.027493 Eh
Sum of electronic and zero-point Energies -717.394517 Eh
Sum of electronic and thermal Energies -717.388225 Eh
Sum of electronic and thermal Enthalpies -717.387281 Eh
Sum of electronic and thermal Free Energies -717.425958 Eh

alpha-alpha T2 = 0.4496324906e-01 E2 = -0.2151774204e+00
alpha-beta T2 = 0.2067894680e+00 E2 = -0.8906520848e+00
beta-beta T2 = 0.4496324906e-01 E2 = -0.2151774204e+00
ANorm 0.1610413590e+01
E2 -0.1321006926e+01
EUMP2 -0.71739846475192e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.5667 2.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4779 -50.4779 -68.6689 0.0000 0.0000 0.0000

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