GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473004
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: AlF2Xe
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -768.735750676 Eh

alpha-alpha T2 = 0.3188067051e-01 E2 = -0.1648411857e+00
alpha-beta T2 = 0.1782323804e+00 E2 = -0.7505521053e+00
beta-beta T2 = 0.3188067051e-01 E2 = -0.1648411857e+00
ANorm 0.1114447720e+01
E2 -0.1080234477e+01
EUMP2 -0.76981598515241e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0682 -5.0237 -0.0000 7.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7723 -28.8304 -43.5035 -9.2327 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -768.735750676 Eh
Zero-point correction 0.002928 Eh
Thermal correction to Energy 0.009897 Eh
Thermal correction to Enthalpy 0.010841 Eh
Thermal correction to Gibbs Free Energy -0.034376 Eh
Sum of electronic and zero-point Energies -769.813057 Eh
Sum of electronic and thermal Energies -769.806088 Eh
Sum of electronic and thermal Enthalpies -769.805144 Eh
Sum of electronic and thermal Free Energies -769.850362 Eh

alpha-alpha T2 = 0.3188067076e-01 E2 = -0.1648411859e+00
alpha-beta T2 = 0.1782323809e+00 E2 = -0.7505521045e+00
beta-beta T2 = 0.3188067076e-01 E2 = -0.1648411859e+00
ANorm 0.1576067081e+01
E2 -0.1080234476e+01
EUMP2 -0.76981598515207e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0682 -5.0237 0.0000 7.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7723 -28.8304 -43.5035 -9.2327 0.0000 -0.0000

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