GENERAL INFO

Title: 2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473034
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: -1044.42168984 Eh

alpha-alpha T2 = 0.5958162852e-01 E2 = -0.3102148465e+00
alpha-beta T2 = 0.2724916079e+00 E2 = -0.1221973116e+01
beta-beta T2 = 0.5958162852e-01 E2 = -0.3102148465e+00
ANorm 0.1179684223e+01
E2 -0.1842402809e+01
EUMP2 -0.10462640926536e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2281 2.7986 0.0000 4.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8934 -68.1409 -78.4232 1.1060 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1044.42168984 Eh
Zero-point correction 0.003892 Eh
Thermal correction to Energy 0.012407 Eh
Thermal correction to Enthalpy 0.013351 Eh
Thermal correction to Gibbs Free Energy -0.038484 Eh
Sum of electronic and zero-point Energies -1046.260201 Eh
Sum of electronic and thermal Energies -1046.251686 Eh
Sum of electronic and thermal Enthalpies -1046.250742 Eh
Sum of electronic and thermal Free Energies -1046.302576 Eh

alpha-alpha T2 = 0.5958162634e-01 E2 = -0.3102148437e+00
alpha-beta T2 = 0.2724915984e+00 E2 = -0.1221973106e+01
beta-beta T2 = 0.5958162634e-01 E2 = -0.3102148437e+00
ANorm 0.1668325419e+01
E2 -0.1842402794e+01
EUMP2 -0.10462640926380e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2281 2.7986 -0.0000 4.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8934 -68.1409 -78.4232 1.1060 -0.0000 -0.0000

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