GENERAL INFO

Title: XeTlF2-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473040
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2TlXe
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: -698.364591387 Eh

alpha-alpha T2 = 0.4696591355e-01 E2 = -0.2469716222e+00
alpha-beta T2 = 0.2112604470e+00 E2 = -0.9695602962e+00
beta-beta T2 = 0.5184393769e-01 E2 = -0.2359314035e+00
ANorm 0.1144583024e+01
E2 -0.1452463322e+01
EUMP2 -0.69981705470858e+03

Spin

S^2

S**2 before annihilation = 2.0428

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.8127 0.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0808 -58.5933 -31.4269 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -698.364591387 Eh
Zero-point correction 0.003720 Eh
Thermal correction to Energy 0.009691 Eh
Thermal correction to Enthalpy 0.010635 Eh
Thermal correction to Gibbs Free Energy -0.031309 Eh
Sum of electronic and zero-point Energies -699.813335 Eh
Sum of electronic and thermal Energies -699.807364 Eh
Sum of electronic and thermal Enthalpies -699.806419 Eh
Sum of electronic and thermal Free Energies -699.848364 Eh

alpha-alpha T2 = 0.4696591189e-01 E2 = -0.2469716185e+00
alpha-beta T2 = 0.2112604383e+00 E2 = -0.9695602725e+00
beta-beta T2 = 0.5184393580e-01 E2 = -0.2359313973e+00
ANorm 0.1618684828e+01
E2 -0.1452463288e+01
EUMP2 -0.69981705467509e+03

Spin

S^2

S**2 before annihilation = 2.0428

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.8127 0.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0808 -58.5933 -31.4269 -0.0000 -0.0000 0.0000

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