GENERAL INFO

Title: 2g
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473047
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: -1026.70623610 Eh

alpha-alpha T2 = 0.6662949586e-01 E2 = -0.3412866022e+00
alpha-beta T2 = 0.2956747595e+00 E2 = -0.1334751733e+01
beta-beta T2 = 0.6662949586e-01 E2 = -0.3412866022e+00
ANorm 0.1195380170e+01
E2 -0.2017324937e+01
EUMP2 -0.10287235610370e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 13.6042 13.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8136 -80.8136 -25.0022 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1026.70623610 Eh
Zero-point correction 0.003857 Eh
Thermal correction to Energy 0.012954 Eh
Thermal correction to Enthalpy 0.013898 Eh
Thermal correction to Gibbs Free Energy -0.039960 Eh
Sum of electronic and zero-point Energies -1028.719704 Eh
Sum of electronic and thermal Energies -1028.710607 Eh
Sum of electronic and thermal Enthalpies -1028.709663 Eh
Sum of electronic and thermal Free Energies -1028.763521 Eh

alpha-alpha T2 = 0.6662949641e-01 E2 = -0.3412866030e+00
alpha-beta T2 = 0.2956747622e+00 E2 = -0.1334751736e+01
beta-beta T2 = 0.6662949641e-01 E2 = -0.3412866030e+00
ANorm 0.1690522851e+01
E2 -0.2017324942e+01
EUMP2 -0.10287235610414e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 13.6042 13.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8136 -80.8136 -25.0022 0.0000 0.0000 0.0000

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