GENERAL INFO

Title: 2d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473009
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: -1097.12564226 Eh

alpha-alpha T2 = 0.5495497734e-01 E2 = -0.2752052612e+00
alpha-beta T2 = 0.2466499835e+00 E2 = -0.1098569013e+01
beta-beta T2 = 0.5495497734e-01 E2 = -0.2752052612e+00
ANorm 0.1164714531e+01
E2 -0.1648979535e+01
EUMP2 -0.10987746217964e+04

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9563 3.3539 -0.0000 6.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0482 -78.3478 -66.1292 -12.9837 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1097.12564226 Eh
Zero-point correction 0.005498 Eh
Thermal correction to Energy 0.013288 Eh
Thermal correction to Enthalpy 0.014232 Eh
Thermal correction to Gibbs Free Energy -0.032325 Eh
Sum of electronic and zero-point Energies -1098.769124 Eh
Sum of electronic and thermal Energies -1098.761334 Eh
Sum of electronic and thermal Enthalpies -1098.760390 Eh
Sum of electronic and thermal Free Energies -1098.806947 Eh

alpha-alpha T2 = 0.5495497345e-01 E2 = -0.2752052571e+00
alpha-beta T2 = 0.2466499676e+00 E2 = -0.1098569000e+01
beta-beta T2 = 0.5495497345e-01 E2 = -0.2752052571e+00
ANorm 0.1647155071e+01
E2 -0.1648979514e+01
EUMP2 -0.10987746217749e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9563 3.3539 0.0000 6.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0482 -78.3478 -66.1292 -12.9837 0.0000 0.0000

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