GENERAL INFO

Title: Xe2AlF2-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473011
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: AlF2Xe2
Calculation type: Geometry optimization Minimum
Method(s): UMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1097.23164847 Eh

alpha-alpha T2 = 0.5142682809e-01 E2 = -0.2750783983e+00
alpha-beta T2 = 0.2160424345e+00 E2 = -0.1059951351e+01
beta-beta T2 = 0.4924357209e-01 E2 = -0.2613528773e+00
ANorm 0.1147481082e+01
E2 -0.1596382627e+01
EUMP2 -0.10988280311012e+04

Spin

S^2

S**2 before annihilation = 2.0191

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4325 -0.9291 -0.0006 1.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9890 -56.3609 -66.6962 5.4078 0.0020 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1097.23164847 Eh
Zero-point correction 0.005231 Eh
Thermal correction to Energy 0.013447 Eh
Thermal correction to Enthalpy 0.014391 Eh
Thermal correction to Gibbs Free Energy -0.035895 Eh
Sum of electronic and zero-point Energies -1098.822800 Eh
Sum of electronic and thermal Energies -1098.814584 Eh
Sum of electronic and thermal Enthalpies -1098.813640 Eh
Sum of electronic and thermal Free Energies -1098.863926 Eh

alpha-alpha T2 = 0.5142682915e-01 E2 = -0.2750783999e+00
alpha-beta T2 = 0.2160424343e+00 E2 = -0.1059951351e+01
beta-beta T2 = 0.4924357114e-01 E2 = -0.2613528758e+00
ANorm 0.1622783309e+01
E2 -0.1596382626e+01
EUMP2 -0.10988280311008e+04

Spin

S^2

S**2 before annihilation = 2.0191

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4325 -0.9291 -0.0006 1.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9890 -56.3609 -66.6962 5.4078 0.0020 -0.0005

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