GENERAL INFO

Title: 2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473010
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1097.09932504 Eh

alpha-alpha T2 = 0.5027172905e-01 E2 = -0.2677133836e+00
alpha-beta T2 = 0.2448541797e+00 E2 = -0.1088925778e+01
beta-beta T2 = 0.5027172905e-01 E2 = -0.2677133836e+00
ANorm 0.1159912772e+01
E2 -0.1624352545e+01
EUMP2 -0.10987236775844e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1318 5.5706 -0.0000 5.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4046 -56.6202 -68.9966 -0.0384 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1097.09932504 Eh
Zero-point correction 0.004254 Eh
Thermal correction to Energy 0.012560 Eh
Thermal correction to Enthalpy 0.013504 Eh
Thermal correction to Gibbs Free Energy -0.036338 Eh
Sum of electronic and zero-point Energies -1098.719424 Eh
Sum of electronic and thermal Energies -1098.711118 Eh
Sum of electronic and thermal Enthalpies -1098.710174 Eh
Sum of electronic and thermal Free Energies -1098.760015 Eh

alpha-alpha T2 = 0.5027172925e-01 E2 = -0.2677133838e+00
alpha-beta T2 = 0.2448541805e+00 E2 = -0.1088925779e+01
beta-beta T2 = 0.5027172925e-01 E2 = -0.2677133838e+00
ANorm 0.1640364374e+01
E2 -0.1624352546e+01
EUMP2 -0.10987236775854e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1318 5.5706 0.0000 5.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4046 -56.6202 -68.9966 -0.0384 0.0000 0.0000

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