GENERAL INFO

Title: 2d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473044
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: -1026.64598055 Eh

alpha-alpha T2 = 0.7063551676e-01 E2 = -0.3466886367e+00
alpha-beta T2 = 0.3035244562e+00 E2 = -0.1338903943e+01
beta-beta T2 = 0.7063551676e-01 E2 = -0.3466886367e+00
ANorm 0.1201996460e+01
E2 -0.2032281216e+01
EUMP2 -0.10286782617670e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8236 -0.1603 0.0000 1.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7747 -88.5428 -79.8910 13.9143 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1026.64598055 Eh
Zero-point correction 0.004011 Eh
Thermal correction to Energy 0.012483 Eh
Thermal correction to Enthalpy 0.013427 Eh
Thermal correction to Gibbs Free Energy -0.037084 Eh
Sum of electronic and zero-point Energies -1028.674251 Eh
Sum of electronic and thermal Energies -1028.665779 Eh
Sum of electronic and thermal Enthalpies -1028.664835 Eh
Sum of electronic and thermal Free Energies -1028.715345 Eh

alpha-alpha T2 = 0.7063551369e-01 E2 = -0.3466886328e+00
alpha-beta T2 = 0.3035244409e+00 E2 = -0.1338903928e+01
beta-beta T2 = 0.7063551369e-01 E2 = -0.3466886328e+00
ANorm 0.1699879683e+01
E2 -0.2032281193e+01
EUMP2 -0.10286782617440e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8236 -0.1603 0.0000 1.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7747 -88.5429 -79.8910 13.9143 0.0000 0.0000

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