GENERAL INFO

Title: 2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473045
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2TlXe2
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: -1026.72868528 Eh

alpha-alpha T2 = 0.6675968580e-01 E2 = -0.3418783775e+00
alpha-beta T2 = 0.2949089913e+00 E2 = -0.1335225530e+01
beta-beta T2 = 0.6675968580e-01 E2 = -0.3418783775e+00
ANorm 0.1195168759e+01
E2 -0.2018982285e+01
EUMP2 -0.10287476675664e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4722 0.6572 0.0000 3.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7832 -70.0838 -80.9160 -2.0016 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1026.72868528 Eh
Zero-point correction 0.003896 Eh
Thermal correction to Energy 0.012434 Eh
Thermal correction to Enthalpy 0.013378 Eh
Thermal correction to Gibbs Free Energy -0.039301 Eh
Sum of electronic and zero-point Energies -1028.743771 Eh
Sum of electronic and thermal Energies -1028.735233 Eh
Sum of electronic and thermal Enthalpies -1028.734289 Eh
Sum of electronic and thermal Free Energies -1028.786969 Eh

alpha-alpha T2 = 0.6675968671e-01 E2 = -0.3418783786e+00
alpha-beta T2 = 0.2949089952e+00 E2 = -0.1335225533e+01
beta-beta T2 = 0.6675968671e-01 E2 = -0.3418783786e+00
ANorm 0.1690223872e+01
E2 -0.2018982290e+01
EUMP2 -0.10287476675720e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4722 0.6572 -0.0000 3.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7832 -70.0838 -80.9160 -2.0016 0.0000 0.0000

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