GENERAL INFO

Title: 1d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473003
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: -768.756170289 Eh

alpha-alpha T2 = 0.3294938462e-01 E2 = -0.1690443485e+00
alpha-beta T2 = 0.1817747067e+00 E2 = -0.7604781152e+00
beta-beta T2 = 0.3294938462e-01 E2 = -0.1690443485e+00
ANorm 0.1116993051e+01
E2 -0.1098566812e+01
EUMP2 -0.76985473710165e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.0537 4.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9633 -42.9633 -14.3140 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -768.756170289 Eh
Zero-point correction 0.003402 Eh
Thermal correction to Energy 0.010025 Eh
Thermal correction to Enthalpy 0.010969 Eh
Thermal correction to Gibbs Free Energy -0.028365 Eh
Sum of electronic and zero-point Energies -769.851335 Eh
Sum of electronic and thermal Energies -769.844712 Eh
Sum of electronic and thermal Enthalpies -769.843768 Eh
Sum of electronic and thermal Free Energies -769.883102 Eh

alpha-alpha T2 = 0.3294938671e-01 E2 = -0.1690443519e+00
alpha-beta T2 = 0.1817747199e+00 E2 = -0.7604781233e+00
beta-beta T2 = 0.3294938671e-01 E2 = -0.1690443519e+00
ANorm 0.1579666733e+01
E2 -0.1098566827e+01
EUMP2 -0.76985473711660e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.0537 4.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9633 -42.9633 -14.3140 0.0000 0.0000 0.0000

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