GENERAL INFO

Title: 1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473037
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -698.430803757 Eh

alpha-alpha T2 = 0.4852469519e-01 E2 = -0.2424873729e+00
alpha-beta T2 = 0.2232071594e+00 E2 = -0.1000978077e+01
beta-beta T2 = 0.4852469519e-01 E2 = -0.2424873729e+00
ANorm 0.1149024173e+01
E2 -0.1485952823e+01
EUMP2 -0.69991675657968e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.2124 4.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5682 -54.5682 -37.5748 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -698.430803757 Eh
Zero-point correction 0.003772 Eh
Thermal correction to Energy 0.010067 Eh
Thermal correction to Enthalpy 0.011011 Eh
Thermal correction to Gibbs Free Energy -0.029014 Eh
Sum of electronic and zero-point Energies -699.912985 Eh
Sum of electronic and thermal Energies -699.906690 Eh
Sum of electronic and thermal Enthalpies -699.905746 Eh
Sum of electronic and thermal Free Energies -699.945771 Eh

alpha-alpha T2 = 0.4852469577e-01 E2 = -0.2424873744e+00
alpha-beta T2 = 0.2232071624e+00 E2 = -0.1000978083e+01
beta-beta T2 = 0.4852469577e-01 E2 = -0.2424873744e+00
ANorm 0.1624965571e+01
E2 -0.1485952831e+01
EUMP2 -0.69991675658796e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.2124 4.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5682 -54.5682 -37.5748 0.0000 0.0000 0.0000

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