GENERAL INFO

Title: 1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473002
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -768.801445215 Eh

alpha-alpha T2 = 0.3228384448e-01 E2 = -0.1690594384e+00
alpha-beta T2 = 0.1736724605e+00 E2 = -0.7564448515e+00
beta-beta T2 = 0.3228384448e-01 E2 = -0.1690594384e+00
ANorm 0.1112762396e+01
E2 -0.1094563728e+01
EUMP2 -0.76989600894326e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -5.3178 5.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5948 -42.5948 -23.4516 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -768.801445215 Eh
Zero-point correction 0.004105 Eh
Thermal correction to Energy 0.010198 Eh
Thermal correction to Enthalpy 0.011142 Eh
Thermal correction to Gibbs Free Energy -0.025789 Eh
Sum of electronic and zero-point Energies -769.891904 Eh
Sum of electronic and thermal Energies -769.885811 Eh
Sum of electronic and thermal Enthalpies -769.884867 Eh
Sum of electronic and thermal Free Energies -769.921798 Eh

alpha-alpha T2 = 0.3228384538e-01 E2 = -0.1690594395e+00
alpha-beta T2 = 0.1736724658e+00 E2 = -0.7564448556e+00
beta-beta T2 = 0.3228384538e-01 E2 = -0.1690594395e+00
ANorm 0.1573683676e+01
E2 -0.1094563735e+01
EUMP2 -0.76989600894949e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -5.3178 5.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5948 -42.5948 -23.4516 0.0000 0.0000 0.0000

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