GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473006
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1097.36644115 Eh

alpha-alpha T2 = 0.5145870687e-01 E2 = -0.2713823285e+00
alpha-beta T2 = 0.2237092635e+00 E2 = -0.1077888653e+01
beta-beta T2 = 0.5145870687e-01 E2 = -0.2713823285e+00
ANorm 0.1151792810e+01
E2 -0.1620653310e+01
EUMP2 -0.10989870944571e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8915 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7533 -76.0615 -67.2955 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1097.36644115 Eh
Zero-point correction 0.006573 Eh
Thermal correction to Energy 0.014051 Eh
Thermal correction to Enthalpy 0.014995 Eh
Thermal correction to Gibbs Free Energy -0.029709 Eh
Sum of electronic and zero-point Energies -1098.980521 Eh
Sum of electronic and thermal Energies -1098.973043 Eh
Sum of electronic and thermal Enthalpies -1098.972099 Eh
Sum of electronic and thermal Free Energies -1099.016804 Eh

alpha-alpha T2 = 0.5145870721e-01 E2 = -0.2713823288e+00
alpha-beta T2 = 0.2237092648e+00 E2 = -0.1077888654e+01
beta-beta T2 = 0.5145870721e-01 E2 = -0.2713823288e+00
ANorm 0.1628881014e+01
E2 -0.1620653312e+01
EUMP2 -0.10989870944585e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -1.8915 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7533 -76.0615 -67.2955 -0.0000 -0.0000 0.0000

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