GENERAL INFO

Title: 2f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473046
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1026.72874321 Eh

alpha-alpha T2 = 0.6621332008e-01 E2 = -0.3407513673e+00
alpha-beta T2 = 0.2937517818e+00 E2 = -0.1332457298e+01
beta-beta T2 = 0.6621332008e-01 E2 = -0.3407513673e+00
ANorm 0.1194227123e+01
E2 -0.2013960032e+01
EUMP2 -0.10287427032468e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4748 8.6789 -0.0000 9.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2917 -54.1593 -81.0238 15.6962 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1026.72874321 Eh
Zero-point correction 0.003867 Eh
Thermal correction to Energy 0.012428 Eh
Thermal correction to Enthalpy 0.013372 Eh
Thermal correction to Gibbs Free Energy -0.039806 Eh
Sum of electronic and zero-point Energies -1028.738836 Eh
Sum of electronic and thermal Energies -1028.730275 Eh
Sum of electronic and thermal Enthalpies -1028.729331 Eh
Sum of electronic and thermal Free Energies -1028.782509 Eh

alpha-alpha T2 = 0.6621332026e-01 E2 = -0.3407513676e+00
alpha-beta T2 = 0.2937517822e+00 E2 = -0.1332457298e+01
beta-beta T2 = 0.6621332026e-01 E2 = -0.3407513676e+00
ANorm 0.1688892195e+01
E2 -0.2013960034e+01
EUMP2 -0.10287427032484e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4748 8.6789 -0.0000 9.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2917 -54.1593 -81.0238 15.6962 -0.0000 -0.0000

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