GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473030
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1044.54211358 Eh

alpha-alpha T2 = 0.6031952427e-01 E2 = -0.3106604655e+00
alpha-beta T2 = 0.2539938147e+00 E2 = -0.1201190759e+01
beta-beta T2 = 0.6031952427e-01 E2 = -0.3106604655e+00
ANorm 0.1172447382e+01
E2 -0.1822511690e+01
EUMP2 -0.10463646252684e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -1.6695 1.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3789 -92.0472 -73.3324 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1044.54211358 Eh
Zero-point correction 0.004564 Eh
Thermal correction to Energy 0.012902 Eh
Thermal correction to Enthalpy 0.013847 Eh
Thermal correction to Gibbs Free Energy -0.034847 Eh
Sum of electronic and zero-point Energies -1046.360061 Eh
Sum of electronic and thermal Energies -1046.351723 Eh
Sum of electronic and thermal Enthalpies -1046.350779 Eh
Sum of electronic and thermal Free Energies -1046.399473 Eh

alpha-alpha T2 = 0.6031952596e-01 E2 = -0.3106604675e+00
alpha-beta T2 = 0.2539938223e+00 E2 = -0.1201190766e+01
beta-beta T2 = 0.6031952596e-01 E2 = -0.3106604675e+00
ANorm 0.1658090995e+01
E2 -0.1822511701e+01
EUMP2 -0.10463646252794e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.6695 1.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3789 -92.0472 -73.3324 -0.0000 0.0000 0.0000

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