GENERAL INFO

Title: 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473007
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: AlF2Xe2
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: -1097.34700536 Eh

alpha-alpha T2 = 0.5106556015e-01 E2 = -0.2701842056e+00
alpha-beta T2 = 0.2227730041e+00 E2 = -0.1074490144e+01
beta-beta T2 = 0.5106556015e-01 E2 = -0.2701842056e+00
ANorm 0.1151044797e+01
E2 -0.1614858555e+01
EUMP2 -0.10989618639189e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -7.9758 7.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8149 -76.3369 -38.3349 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1097.34700536 Eh
Zero-point correction 0.006149 Eh
Thermal correction to Energy 0.014107 Eh
Thermal correction to Enthalpy 0.015051 Eh
Thermal correction to Gibbs Free Energy -0.034319 Eh
Sum of electronic and zero-point Energies -1098.955715 Eh
Sum of electronic and thermal Energies -1098.947757 Eh
Sum of electronic and thermal Enthalpies -1098.946813 Eh
Sum of electronic and thermal Free Energies -1098.996182 Eh

alpha-alpha T2 = 0.5106555745e-01 E2 = -0.2701842030e+00
alpha-beta T2 = 0.2227729906e+00 E2 = -0.1074490132e+01
beta-beta T2 = 0.5106555745e-01 E2 = -0.2701842030e+00
ANorm 0.1627823151e+01
E2 -0.1614858538e+01
EUMP2 -0.10989618639017e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -7.9758 7.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8149 -76.3369 -38.3349 -0.0000 -0.0000 0.0000

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