GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473036
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2TlXe
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -698.345081336 Eh

alpha-alpha T2 = 0.5201087918e-01 E2 = -0.2465273057e+00
alpha-beta T2 = 0.2313964738e+00 E2 = -0.1003798365e+01
beta-beta T2 = 0.5201087918e-01 E2 = -0.2465273057e+00
ANorm 0.1155602973e+01
E2 -0.1496852977e+01
EUMP2 -0.69984193431289e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0799 1.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7459 -53.7459 -70.1045 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -698.345081336 Eh
Zero-point correction 0.003803 Eh
Thermal correction to Energy 0.010130 Eh
Thermal correction to Enthalpy 0.011074 Eh
Thermal correction to Gibbs Free Energy -0.028171 Eh
Sum of electronic and zero-point Energies -699.838131 Eh
Sum of electronic and thermal Energies -699.831804 Eh
Sum of electronic and thermal Enthalpies -699.830860 Eh
Sum of electronic and thermal Free Energies -699.870105 Eh

alpha-alpha T2 = 0.5201087874e-01 E2 = -0.2465273035e+00
alpha-beta T2 = 0.2313964700e+00 E2 = -0.1003798356e+01
beta-beta T2 = 0.5201087874e-01 E2 = -0.2465273035e+00
ANorm 0.1634269395e+01
E2 -0.1496852963e+01
EUMP2 -0.69984193429938e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0799 1.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7459 -53.7459 -70.1045 0.0000 0.0000 0.0000

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