GENERAL INFO

Title: Xe2GaF2-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473023
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2GaXe2
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2778.49624690 Eh

alpha-alpha T2 = 0.5672412669e-01 E2 = -0.3029567210e+00
alpha-beta T2 = 0.2349430967e+00 E2 = -0.1151859357e+01
beta-beta T2 = 0.5438583105e-01 E2 = -0.2859968777e+00
ANorm 0.1160195266e+01
E2 -0.1740812956e+01
EUMP2 -0.27802370598569e+04

Spin

S^2

S**2 before annihilation = 2.0213

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1154 -0.7503 -0.0000 1.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4659 -60.2540 -70.5379 -8.2063 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2778.49624690 Eh
Zero-point correction 0.004419 Eh
Thermal correction to Energy 0.012845 Eh
Thermal correction to Enthalpy 0.013789 Eh
Thermal correction to Gibbs Free Energy -0.037518 Eh
Sum of electronic and zero-point Energies -2780.232641 Eh
Sum of electronic and thermal Energies -2780.224215 Eh
Sum of electronic and thermal Enthalpies -2780.223271 Eh
Sum of electronic and thermal Free Energies -2780.274578 Eh

alpha-alpha T2 = 0.5672412690e-01 E2 = -0.3029567211e+00
alpha-beta T2 = 0.2349430974e+00 E2 = -0.1151859357e+01
beta-beta T2 = 0.5438583118e-01 E2 = -0.2859968776e+00
ANorm 0.1640763880e+01
E2 -0.1740812956e+01
EUMP2 -0.27802370598569e+04

Spin

S^2

S**2 before annihilation = 2.0213

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1154 -0.7503 -0.0000 1.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4659 -60.2540 -70.5379 -8.2063 -0.0000 -0.0000

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