GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473043
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1026.72831071 Eh

alpha-alpha T2 = 0.6613021722e-01 E2 = -0.3405342823e+00
alpha-beta T2 = 0.2937363595e+00 E2 = -0.1332102655e+01
beta-beta T2 = 0.6613021722e-01 E2 = -0.3405342823e+00
ANorm 0.1194151077e+01
E2 -0.2013171220e+01
EUMP2 -0.10287414819332e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 13.8169 13.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0743 -81.0743 -25.4419 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1026.72831071 Eh
Zero-point correction 0.003827 Eh
Thermal correction to Energy 0.012891 Eh
Thermal correction to Enthalpy 0.013835 Eh
Thermal correction to Gibbs Free Energy -0.040293 Eh
Sum of electronic and zero-point Energies -1028.737655 Eh
Sum of electronic and thermal Energies -1028.728591 Eh
Sum of electronic and thermal Enthalpies -1028.727647 Eh
Sum of electronic and thermal Free Energies -1028.781775 Eh

alpha-alpha T2 = 0.6613021855e-01 E2 = -0.3405342840e+00
alpha-beta T2 = 0.2937363640e+00 E2 = -0.1332102661e+01
beta-beta T2 = 0.6613021855e-01 E2 = -0.3405342840e+00
ANorm 0.1688784652e+01
E2 -0.2013171229e+01
EUMP2 -0.10287414819422e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 13.8169 13.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0743 -81.0743 -25.4419 0.0000 0.0000 0.0000

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