GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473035
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -698.449588420 Eh

alpha-alpha T2 = 0.4919240947e-01 E2 = -0.2412982271e+00
alpha-beta T2 = 0.2100730710e+00 E2 = -0.9779979251e+00
beta-beta T2 = 0.4919240947e-01 E2 = -0.2412982271e+00
ANorm 0.1143878442e+01
E2 -0.1460594379e+01
EUMP2 -0.69991018279919e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 1.0001 1.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1978 -66.5873 -40.7083 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -698.449588420 Eh
Zero-point correction 0.004149 Eh
Thermal correction to Energy 0.010030 Eh
Thermal correction to Enthalpy 0.010974 Eh
Thermal correction to Gibbs Free Energy -0.029820 Eh
Sum of electronic and zero-point Energies -699.906033 Eh
Sum of electronic and thermal Energies -699.900153 Eh
Sum of electronic and thermal Enthalpies -699.899209 Eh
Sum of electronic and thermal Free Energies -699.940003 Eh

alpha-alpha T2 = 0.4919240927e-01 E2 = -0.2412982271e+00
alpha-beta T2 = 0.2100730705e+00 E2 = -0.9779979257e+00
beta-beta T2 = 0.4919240927e-01 E2 = -0.2412982271e+00
ANorm 0.1617688406e+01
E2 -0.1460594380e+01
EUMP2 -0.69991018279976e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 1.0001 1.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1978 -66.5873 -40.7083 -0.0000 0.0000 -0.0000

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