GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473041
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1026.75638730 Eh

alpha-alpha T2 = 0.6764142292e-01 E2 = -0.3416659692e+00
alpha-beta T2 = 0.2819193481e+00 E2 = -0.1314137280e+01
beta-beta T2 = 0.6764142292e-01 E2 = -0.3416659692e+00
ANorm 0.1190463017e+01
E2 -0.1997469219e+01
EUMP2 -0.10287538565196e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0573 0.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8196 -62.3918 -72.1588 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1026.75638730 Eh
Zero-point correction 0.004386 Eh
Thermal correction to Energy 0.012804 Eh
Thermal correction to Enthalpy 0.013749 Eh
Thermal correction to Gibbs Free Energy -0.036188 Eh
Sum of electronic and zero-point Energies -1028.749470 Eh
Sum of electronic and thermal Energies -1028.741052 Eh
Sum of electronic and thermal Enthalpies -1028.740108 Eh
Sum of electronic and thermal Free Energies -1028.790045 Eh

alpha-alpha T2 = 0.6764142146e-01 E2 = -0.3416659681e+00
alpha-beta T2 = 0.2819193426e+00 E2 = -0.1314137277e+01
beta-beta T2 = 0.6764142146e-01 E2 = -0.3416659681e+00
ANorm 0.1683568939e+01
E2 -0.1997469214e+01
EUMP2 -0.10287538565145e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0573 0.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8196 -62.3918 -72.1588 0.0000 -0.0000 -0.0000

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