GENERAL INFO

Title: Xe2TlF2-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473048
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2TlXe2
Calculation type: Geometry optimization Minimum
Method(s): UMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1026.68933007 Eh

alpha-alpha T2 = 0.6485278487e-01 E2 = -0.3458134330e+00
alpha-beta T2 = 0.2836955156e+00 E2 = -0.1308558217e+01
beta-beta T2 = 0.7061533479e-01 E2 = -0.3369472263e+00
ANorm 0.1191286546e+01
E2 -0.1991318877e+01
EUMP2 -0.10286806489467e+04

Spin

S^2

S**2 before annihilation = 2.0517

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.1560 0.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2649 -42.5393 -65.6788 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1026.68933007 Eh
Zero-point correction 0.003597 Eh
Thermal correction to Energy 0.012326 Eh
Thermal correction to Enthalpy 0.013270 Eh
Thermal correction to Gibbs Free Energy -0.039906 Eh
Sum of electronic and zero-point Energies -1028.677052 Eh
Sum of electronic and thermal Energies -1028.668323 Eh
Sum of electronic and thermal Enthalpies -1028.667379 Eh
Sum of electronic and thermal Free Energies -1028.720555 Eh

alpha-alpha T2 = 0.6485278496e-01 E2 = -0.3458134333e+00
alpha-beta T2 = 0.2836955160e+00 E2 = -0.1308558218e+01
beta-beta T2 = 0.7061533485e-01 E2 = -0.3369472265e+00
ANorm 0.1684733591e+01
E2 -0.1991318878e+01
EUMP2 -0.10286806489479e+04

Spin

S^2

S**2 before annihilation = 2.0517

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.1560 0.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2649 -42.5393 -65.6788 0.0000 0.0000 -0.0000

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