GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473039
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -698.395630098 Eh

alpha-alpha T2 = 0.4781394967e-01 E2 = -0.2379277100e+00
alpha-beta T2 = 0.2273160233e+00 E2 = -0.9945410978e+00
beta-beta T2 = 0.4781394967e-01 E2 = -0.2379277100e+00
ANorm 0.1150192994e+01
E2 -0.1470396518e+01
EUMP2 -0.69986602661569e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1422 3.9852 0.0000 3.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0188 -43.5721 -55.9253 2.5160 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -698.395630098 Eh
Zero-point correction 0.002706 Eh
Thermal correction to Energy 0.009871 Eh
Thermal correction to Enthalpy 0.010816 Eh
Thermal correction to Gibbs Free Energy -0.038381 Eh
Sum of electronic and zero-point Energies -699.863320 Eh
Sum of electronic and thermal Energies -699.856155 Eh
Sum of electronic and thermal Enthalpies -699.855211 Eh
Sum of electronic and thermal Free Energies -699.904408 Eh

alpha-alpha T2 = 0.4781394982e-01 E2 = -0.2379277107e+00
alpha-beta T2 = 0.2273160247e+00 E2 = -0.9945411017e+00
beta-beta T2 = 0.4781394982e-01 E2 = -0.2379277107e+00
ANorm 0.1626618532e+01
E2 -0.1470396523e+01
EUMP2 -0.69986602662109e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1422 3.9852 0.0000 3.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0188 -43.5721 -55.9253 2.5160 -0.0000 0.0000

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