GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473008
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1097.09866001 Eh

alpha-alpha T2 = 0.4998814982e-01 E2 = -0.2672733103e+00
alpha-beta T2 = 0.2445796774e+00 E2 = -0.1088065501e+01
beta-beta T2 = 0.4998814982e-01 E2 = -0.2672733103e+00
ANorm 0.1159549903e+01
E2 -0.1622612122e+01
EUMP2 -0.10987212721267e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -15.8252 15.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0854 -69.0854 1.1406 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1097.09866001 Eh
Zero-point correction 0.004185 Eh
Thermal correction to Energy 0.013013 Eh
Thermal correction to Enthalpy 0.013957 Eh
Thermal correction to Gibbs Free Energy -0.035849 Eh
Sum of electronic and zero-point Energies -1098.717087 Eh
Sum of electronic and thermal Energies -1098.708260 Eh
Sum of electronic and thermal Enthalpies -1098.707315 Eh
Sum of electronic and thermal Free Energies -1098.757121 Eh

alpha-alpha T2 = 0.4998815006e-01 E2 = -0.2672733101e+00
alpha-beta T2 = 0.2445796797e+00 E2 = -0.1088065501e+01
beta-beta T2 = 0.4998815006e-01 E2 = -0.2672733101e+00
ANorm 0.1639851200e+01
E2 -0.1622612122e+01
EUMP2 -0.10987212721268e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -15.8252 15.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0854 -69.0854 1.1406 0.0000 0.0000 0.0000

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