GENERAL INFO

Title: 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473042
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1026.74723579 Eh

alpha-alpha T2 = 0.6695632004e-01 E2 = -0.3396550805e+00
alpha-beta T2 = 0.2808602314e+00 E2 = -0.1309754595e+01
beta-beta T2 = 0.6695632004e-01 E2 = -0.3396550805e+00
ANorm 0.1189442252e+01
E2 -0.1989064756e+01
EUMP2 -0.10287363005406e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 7.6072 7.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6192 -93.1346 -47.6182 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1026.74723579 Eh
Zero-point correction 0.004231 Eh
Thermal correction to Energy 0.012854 Eh
Thermal correction to Enthalpy 0.013798 Eh
Thermal correction to Gibbs Free Energy -0.040346 Eh
Sum of electronic and zero-point Energies -1028.732069 Eh
Sum of electronic and thermal Energies -1028.723446 Eh
Sum of electronic and thermal Enthalpies -1028.722502 Eh
Sum of electronic and thermal Free Energies -1028.776647 Eh

alpha-alpha T2 = 0.6695632111e-01 E2 = -0.3396550824e+00
alpha-beta T2 = 0.2808602368e+00 E2 = -0.1309754601e+01
beta-beta T2 = 0.6695632111e-01 E2 = -0.3396550824e+00
ANorm 0.1682125369e+01
E2 -0.1989064766e+01
EUMP2 -0.10287363005510e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 7.6072 7.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6192 -93.1346 -47.6182 -0.0000 0.0000 -0.0000

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