GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473001
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: -768.810355548 Eh

alpha-alpha T2 = 0.3642813621e-01 E2 = -0.1752208898e+00
alpha-beta T2 = 0.1785574870e+00 E2 = -0.7655721221e+00
beta-beta T2 = 0.3642813621e-01 E2 = -0.1752208898e+00
ANorm 0.1118666062e+01
E2 -0.1116013902e+01
EUMP2 -0.76992636944926e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.2659 7.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5371 -40.5371 -48.4649 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -768.810355548 Eh
Zero-point correction 0.004891 Eh
Thermal correction to Energy 0.010867 Eh
Thermal correction to Enthalpy 0.011811 Eh
Thermal correction to Gibbs Free Energy -0.024867 Eh
Sum of electronic and zero-point Energies -769.921479 Eh
Sum of electronic and thermal Energies -769.915503 Eh
Sum of electronic and thermal Enthalpies -769.914559 Eh
Sum of electronic and thermal Free Energies -769.951237 Eh

alpha-alpha T2 = 0.3642813654e-01 E2 = -0.1752208906e+00
alpha-beta T2 = 0.1785574906e+00 E2 = -0.7655721249e+00
beta-beta T2 = 0.3642813654e-01 E2 = -0.1752208906e+00
ANorm 0.1582032720e+01
E2 -0.1116013906e+01
EUMP2 -0.76992636945361e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.2659 7.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5371 -40.5371 -48.4649 0.0000 0.0000 0.0000

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